Information card for entry 2006110

Structure parameters

• Chemical name: [1aS]-6-amino-8{[(aminocarbonyl)oxy]methyl}-1,1a,2,8,8a,8b- hexahydro-8a-methoxy-5-phenylthiomethylazirino[2',3':3,4]- pyrrolo[1,2-a]indole-4,7-dione
• Formula: C21 H22 N4 O5 S
• Calculated formula: C21 H22 N4 O5 S
• Title of publication: Structural Studies of Mitomycins. IX. 6-Demethyl-6-(phenylthiomethyl)mitomycin C
• Authors of publication: Sugaya, Nobutaka; Fujii, Isao; Hirayama, Noriaki; Arai, Hitoshi; Kasai, Masaji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 610 - 612
• a: 14.4649 ± 0.0009 Å
• b: 18.015 ± 0.002 Å
• c: 8.0881 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.6 ± 0.3 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for significantly intense reflections: 2.38
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No