Pseudopolymorphism in brucine: brucine-water (1/2), the third crystal hydrate of brucine.
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The structure of a third pseudopolymorphic hydrate of brucine, Brucine-water (1/2) [systematic name: 2,3-dimethoxystrychnidin-10-one-water, C(23)H(26)N(2)O(4)O, has been determined at 130 K.Abstract:
The structure of a third pseudopolymorphic hydrate of brucine, brucine-water (1/2) [systematic name: 2,3-dimethoxystrychnidin-10-one-water (1/2)], C(23)H(26)N(2)O(4).2H(2)O, has been determined at 130 K. The asymmetric unit comprises two independent brucine molecules and four water molecules of solvation. The four water molecules form uncommon cyclic hydrogen-bonded homomolecular R(4)(4)(8) tetramer rings, which then form primary hydrogen-bonded chain substructures extending down the 2(1) screw axis in the unit cell. The two brucine molecules are linked peripherally to these substructures by either single O-H...N(brucine) or asymmetric three-centre O-H...O(brucine) hydrogen bonds.read more
Citations
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Polymorphism and solvatomorphism 2007
TL;DR: Papers and patents that deal with polymorphism and solvatomorphism and systems where the crystal structures of the substance are defined by different unit cells, but where these unit cells differ in their elemental composition through the inclusion of one or molecules of solvent are summarized in an annual review.
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Stoichiometric and Non-Stoichiometric Hydrates of Brucine.
TL;DR: The importance of applying complementary analytical techniques and appropriate approaches for understanding the stability ranges and transition behavior between the solid forms of compounds with multiple hydrates is demonstrated.
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4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided discovery of a difficult to access stable form
TL;DR: An interdisciplinary experimental and computational study elucidating the crystal structures, solid form inter-relationships, kinetic and thermodynamic stabilities of the stable anhydrate, the kinetic monohydrate (Hy1A ) and this novel monohydrate polymorph ( Hy1B°) of 4-AQ is performed.
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Why Do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine
TL;DR: It is demonstrated that expanding the analysis of anhydrate crystal energy landscapes to higher energy structures and calculating the solvent-accessible volume can be used to estimate non-stoichiometric or channel hydrate ( solvate) formation, without explicitly computing the hydrate/solvate crystal energy landscape.
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Oxygen-17 NMR spectroscopy of water molecules in solid hydrates
Sherif Nour,Cory M. Widdifield,Libor Kobera,Kevin M. N. Burgess,Kevin M. N. Burgess,Dylan Errulat,Victor V. Terskikh,David L. Bryce +7 more
TL;DR: In this paper, the 17O quadrupolar coupling and chemical shift tensors, and their relative orientations, are measured for water of hydration in crystalline solids.
References
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Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
TL;DR: In this article, a review of the most promising systematic approaches to resolving this enigma was initially developed by the late M. C. Etter, who applied graph theory to recognize, and then utilize, patterns of hydrogen bonding for the understanding and design of molecular crystals.
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Organic solid state chemistry
TL;DR: Theoretically, the most related work to ours is as mentioned in this paper, which proposes a combination of Solid State Chemistry and X-Ray Crystallography for the prediction of chemical reactivity within organic solids.
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Molecular recognition in model crystal complexes: The resolution of D and L amino acids
TL;DR: In this paper, a determination par diffraction des RX des structures des complexes moleculaires N-benzoyl-L-alanine+strychnine and N-BenzoyL-D-alonine+brucine is presented.
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Molecular Recognition in Proton-Transfer Compounds of Brucine with Achiral Substituted Salicylic Acid Analogues
TL;DR: The 1:1 proton transfer Brucinium compounds from the reaction of the alkaloid brucine with 5-nitrosalicylic acid, 3,5-dinitrosaliclic acid and 5-sulfosalicylic acids, namely anhydrous brucinium 5-nissalicylate (1), bruciniam 3, 5-dinitrosalisticylate monohydrate (2), and brucinia 5-Sulfosalicylates trihydrate (3) have been prepared and their crystal structures