Information card for entry 2216441

Structure parameters

• Chemical name: Diethyl 6-(4-bromophenyl)-1,4-dioxoperhydro-2,3,4a,6,7a- pentaazacyclopenta[cd]indene-2a,7 b-dicarboxylate methanol hemisolvate
• Formula: C19.5 H22 Br N5 O6.5
• Calculated formula: C19.5 H22 Br N5 O6.5
• SMILES: OC.CCOC(=O)[C@]12N3CN(CN1C(=O)N[C@]2(NC3=O)C(=O)OCC)Cc1ccc(cc1)Br
• Title of publication: Diethyl 6-(4-bromophenyl)-1,4-dioxoperhydro-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-2a,7b-dicarboxylate methanol hemisolvate
• Authors of publication: Li-Ping Cao; Zhi-Gou Wang; Yan Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4740 - o4740
• a: 24.0637 ± 0.00014 Å
• b: 14.6142 ± 0.0007 Å
• c: 15.1014 ± 0.0007 Å
• α: 90°
• β: 123.918 ± 0.001°
• γ: 90°
• Cell volume: 4407 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes