Information card for entry 2014240

Structure parameters

• Chemical name: Dimethyl 2-(4-bromophenyl)-10,11-dimethoxy-2,3,7,8-tetrahydrospiro[6- azacyclohepta[a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
• Formula: C38 H32 Br N O6
• Calculated formula: C38 H32 Br N O6
• SMILES: Brc1ccc(C2C=C3N(C(=C(C42c2ccccc2c2ccccc42)C(=O)OC)C(=O)OC)CCc2c3cc(OC)c(OC)c2)cc1
• Title of publication: Dimethyl 2-(4-bromophenyl)-10,11-dimethoxy-2,3,7,8-tetrahydrospiro[azepino[2,1-<i>a</i>]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
• Authors of publication: Feng, Li; Li, Zhi-Ming; Chen, Zhen-Xia; Tan, Yong-Sheng; Weng, Lin-Hong; Tao, Feng-Gang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o680 - o681
• a: 21.137 ± 0.004 Å
• b: 9.1906 ± 0.0016 Å
• c: 32.459 ± 0.006 Å
• α: 90°
• β: 95.746 ± 0.003°
• γ: 90°
• Cell volume: 6274 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes