Information card for entry 7051976

Structure parameters

• Formula: C37 H45 N O12
• Calculated formula: C37 H45 N O12
• SMILES: N1C2=CC(=O)c3c4c(O[C@](O/C=C/[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](/C=C/C=C(\C1=O)C)C)C)C)C)(C4=O)C)c(c(O)c3C2=O)C
• Title of publication: Sampling rifamycin conformational variety by cruising through crystal forms: implications for polymorph screening and for biological models
• Authors of publication: Bacchi, Alessia; Carcelli, Mauro; Pelizzi, Giancarlo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1725
• a: 24.605 ± 0.006 Å
• b: 14.569 ± 0.004 Å
• c: 10.318 ± 0.003 Å
• α: 90°
• β: 91.82 ± 0.02°
• γ: 90°
• Cell volume: 3696.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No