Information card for entry 4515176

Structure parameters

• Common name: rifampicin methanol trisolvate
• Formula: C46 H70 N4 O15
• Calculated formula: C46 H70 N4 O15
• 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/N2CC[NH+](CC2)C)c1c([O-])c4C)C3=O)C)C)C)C)C)C.OC.OC.OC
• Title of publication: Specific Interactions between Rifamycin Antibiotics and Water Influencing Ability To Overcome Natural Cell Barriers and the Range of Antibacterial Potency.
• Authors of publication: Pyta, Krystian; Janas, Anna; Skrzypczak, Natalia; Schilf, Wojciech; Wicher, Barbara; Gdaniec, Maria; Bartl, Franz; Przybylski, Piotr
• Journal of publication: ACS infectious diseases
• Year of publication: 2019
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1754 - 1763
• a: 10.1242 ± 0.0006 Å
• b: 13.9473 ± 0.0006 Å
• c: 35.3927 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4997.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1721
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No