Information card for entry 7151419

Structure parameters

• Common name: 1-ethoxycarbonyl-2,3-dihydropyrolo(2,1-a)isoquinolin-3-yl- (10H-phenothiazin-10-yl)-1-methanone
• Chemical name: 1-ethoxycarbonyl-2,3-dihydropyrolo[2,1-a]isoquinolin-3-yl- (10H-phenothiazin-10-yl)-1-methanone
• Formula: C28 H22 N2 O3 S
• Calculated formula: C28 H22 N2 O3 S
• SMILES: C1(CC(N2C=Cc3ccccc3C=12)C(=O)N1c2ccccc2Sc2ccccc12)C(=O)OCC
• 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: 20.18 ± 0.004 Å
• b: 18.259 ± 0.004 Å
• c: 14.878 ± 0.003 Å
• α: 90°
• β: 125.498 ± 0.003°
• γ: 90°
• Cell volume: 4463.1 ± 1.6 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: 0.0705
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No