Information card for entry 2203456

Structure parameters

• Chemical name: cis-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
• Formula: C18 H17 N3 O
• Calculated formula: C18 H17 N3 O
• SMILES: O=C(N1N=C2[C@@H]([C@@H]1c1ccccc1)CCc1ccccc21)N
• Title of publication: <i>cis</i>-3-Phenyl-3,3a,4,5-tetrahydrobenzo[<i>g</i>]indazole-2-carboxamide
• Authors of publication: Oloo, Eliud O.; Nienaber, Kurt; Quail, J. Wilson; Padmanilayam, Maniyan P.; Das, Umashankar; Dimmock, Jonathan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o610 - o612
• a: 7.902 ± 0.007 Å
• b: 7.004 ± 0.005 Å
• c: 13.736 ± 0.012 Å
• α: 90°
• β: 102.38 ± 0.08°
• γ: 90°
• Cell volume: 742.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes