Information card for entry 7151418

Structure parameters

• Common name: 1,2-Di(methoxycarbonyl)-1,10b-dihydropyrolo(2,1-a)isoquinolin- 3-yl-(10H-phenothiazin-10-yl)-1-methanone
• Chemical name: 1,2-Di(methoxycarbonyl)-1,10b-dihydropyrolo[2,1-a]isoquinolin-3-yl- (10H-phenothiazin-10-yl)-1-methanone
• Formula: C29 H22 N2 O5 S
• Calculated formula: C29 H22 N2 O5 S
• SMILES: [C@H]1(C(=C(N2C=Cc3ccccc3[C@@H]12)C(=O)N1c2ccccc2Sc2ccccc12)C(=O)OC)C(=O)OC.[C@@H]1(C(=C(N2C=Cc3ccccc3[C@H]12)C(=O)N1c2ccccc2Sc2ccccc12)C(=O)OC)C(=O)OC
• Title of publication: Benzoindolizine derivatives of N-acylphenothiazine. Synthesis and characterization
• Authors of publication: Elena Bâcu; Dalila Samson-Belei; Guy Nowogrocki; Axel Couture; Pierre Grandclaudon
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 2377 - 2382
• a: 37.608 ± 0.006 Å
• b: 8.6937 ± 0.0014 Å
• c: 15.053 ± 0.003 Å
• α: 90°
• β: 99.163 ± 0.003°
• γ: 90°
• Cell volume: 4858.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No