Information card for entry 7152246

Structure parameters

• Common name: rifampicin methanol trisolvate dihydrate
• Formula: C45 H72 N4 O17
• Calculated formula: C45 H72 N4 O17
• SMILES: Oc1c2NC(=O)C(=CC=C[C@@H]([C@H](O)[C@H]([C@@H](O)[C@H]([C@H](OC(=O)C)[C@@H]([C@@H](OC)C=CO[C@]3(Oc4c(c(c(O)c2/C=N/N2CC[NH+](CC2)C)c1c([O-])c4C)C3=O)C)C)C)C)C)C.OC.OC.O.O.O
• Title of publication: Intramolecular proton transfer impact on antibacterial properties of ansamycin antibiotic rifampicin and its new amino analogues.
• Authors of publication: Pyta, Krystian; Przybylski, Piotr; Wicher, Barbara; Gdaniec, Maria; Stefańska, Joanna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2385 - 2388
• a: 13.8494 ± 0.0006 Å
• b: 17.4243 ± 0.0007 Å
• c: 20.0324 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4834.1 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No