Information card for entry 2016092

Structure parameters

• Common name: brucine‒water (1/2)
• Chemical name: 2,3-dimethoxystrychnidin-10-one‒water (1/2)
• Formula: C23 H30 N2 O6
• Calculated formula: C23 H30 N2 O6
• SMILES: O(c1cc2c(N3[C@@H]4[C@]52[C@H]2N(CC5)CC5=CCO[C@@H](CC3=O)[C@@H]4[C@H]5C2)cc1OC)C.O.O
• Title of publication: Pseudopolymorphism in brucine: brucine‒water (1/2), the third crystal hydrate of brucine
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o489 - o492
• a: 15.178 ± 0.002 Å
• b: 7.4496 ± 0.0012 Å
• c: 19.751 ± 0.003 Å
• α: 90°
• β: 112.397 ± 0.003°
• γ: 90°
• Cell volume: 2064.8 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes