Information card for entry 2230323

Structure parameters

• Chemical name: 7-Chloro-5-cyclopropyl-9-methyl-5<i>H</i>-4,5,6,10- tetraazadibenzo[<i>a</i>,<i>d</i>]cyclohepten-11(10<i>H</i>)-one
• Formula: C15 H13 Cl N4 O
• Calculated formula: C15 H13 Cl N4 O
• SMILES: Clc1nc2N(c3ncccc3C(=O)Nc2c(c1)C)C1CC1
• Title of publication: 7-Chloro-5-cyclopropyl-9-methyl-5<i>H</i>-4,5,6,10-tetraazadibenzo[<i>a</i>,<i>d</i>]cyclohepten-11(10<i>H</i>)-one
• Authors of publication: Naveen, S.; Thimmegowda, N. R.; Manjunath, H. R.; Sridhar, M. A.; Prasad, J. Shashidhara; Rangappa, K. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1445 - o1446
• a: 12.775 ± 0.0006 Å
• b: 13.587 ± 0.0007 Å
• c: 16.492 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2862.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes