Information card for entry 7051979

Structure parameters

• Formula: C43 H59 N3 O15
• Calculated formula: C43 H59 N3 O15
• SMILES: N1c2c(O)c3c([O-])c(c4O[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)(C(=O)c4c3c1[nH+]c3n(c21)ccc(c3)C)C)C.O.O.O.O
• 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: 13.842 ± 0.0008 Å
• b: 19.863 ± 0.001 Å
• c: 16.721 ± 0.001 Å
• α: 90°
• β: 91.709 ± 0.001°
• γ: 90°
• Cell volume: 4595.3 ± 0.4 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: 0.068
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No