Information card for entry 2005796

Structure parameters

• Chemical name: 3,7-bis(dimethylamino)-(N-carboxymethyl)phenothiazine-10-carboxamide
• Formula: C21 H28 N4 O4 S
• Calculated formula: C21 H28 N4 O4 S
• SMILES: OC(=O)CNC(=O)N1c2ccc(cc2Sc2c1ccc(c2)N(C)C)N(C)C.CCO
• Title of publication: 10-(<i>N</i>-Carboxymethylcarbamoyl)-3,7-bis(dimethylamino)phenothiazine (CCAP)‒Ethanol (1/1), C~19~H~22~N~4~O~3~S.C~2~H~6~O
• Authors of publication: Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3140 - 3142
• a: 9.842 ± 0.004 Å
• b: 15.775 ± 0.002 Å
• c: 7.382 ± 0.001 Å
• α: 100.04 ± 0.01°
• β: 95.75 ± 0.02°
• γ: 79.02 ± 0.02°
• Cell volume: 1105.2 ± 0.5 ų
• Cell temperature: 293 ± 5 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.087
• Goodness-of-fit parameter for significantly intense reflections: 2.76
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No