Information card for entry 7205667

Structure parameters

• Formula: C41 H43 N3 O8 S
• Calculated formula: C41 H43 N3 O8 S
• SMILES: S1c2c(cccc2)C(=O)N(c2c1cccc2)CC(=O)[O-].O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C(C)C
• Title of publication: Uncommon crystal motif of brucine in its diastereomeric salt with (11-oxo-11H-dibenzo[b,f][1,4]thiazepin-10-yl)-acetic acid: a case of possible crystallization-induced dynamic resolution
• Authors of publication: Altamura, Maria; Guidi, Antonio; Jierry, Loïc; Paoli, Paola; Rossi, Patrizia
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2310
• a: 9.41 ± 0.001 Å
• b: 13.033 ± 0.001 Å
• c: 15.183 ± 0.002 Å
• α: 90°
• β: 103.112 ± 0.009°
• γ: 90°
• Cell volume: 1813.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No