Information card for entry 7152245

Structure parameters

• Common name: rifampicin 1,1,1-trichloroethane solvate
• Formula: C47 H64 Cl6 N4 O12
• Calculated formula: C47 H64 Cl6 N4 O12
• SMILES: Oc1c2NC(=O)/C(=C\C=C\[C@@H]([C@H](O)[C@H]([C@@H](O)[C@H]([C@H](OC(=O)C)[C@@H]([C@@H](OC)/C=C/O[C@]3(Oc4c(c(c(O)c2/C=N/N2CCN(CC2)C)c1c(O)c4C)C3=O)C)C)C)C)C)C.C(C)(Cl)(Cl)Cl.C(C)(Cl)(Cl)Cl
• 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: 10.9716 ± 0.0004 Å
• b: 18.7546 ± 0.0006 Å
• c: 13.2194 ± 0.0004 Å
• α: 90°
• β: 101.595 ± 0.003°
• γ: 90°
• Cell volume: 2664.62 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0803
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No