Information card for entry 2229200

Structure parameters

• Chemical name: <i>cis</i>-6-Bromo-4-(1-methyl-1<i>H</i>-indol-3-yl)-10,10a-dihydro- 1<i>H</i>,4<i>H</i>-2,9-dioxa-3-azabenz[<i>f</i>]azulene
• Formula: C20 H17 Br N2 O2
• Calculated formula: C20 H17 Br N2 O2
• SMILES: c12ccccc1n(C)cc2[C@@H]1C2=NOC[C@@H]2COc2ccc(cc12)Br.c12ccccc1n(C)cc2[C@H]1C2=NOC[C@H]2COc2ccc(cc12)Br
• Title of publication: <i>cis</i>-6-Bromo-4-(1-methyl-1<i>H</i>-indol-3-yl)-10,10a-dihydro-1<i>H</i>,4<i>H</i>-2,9-dioxa-3-azabenz[<i>f</i>]azulene
• Authors of publication: Narayanan, P.; Sethusankar, K.; Ramachandiran, K.; Perumal, P. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o517
• a: 12.5772 ± 0.0004 Å
• b: 14.7746 ± 0.0005 Å
• c: 9.2168 ± 0.0003 Å
• α: 90°
• β: 97.193 ± 0.002°
• γ: 90°
• Cell volume: 1699.22 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes