Information card for entry 1542935

Structure parameters

• Chemical name: 1-[(7<i>E</i>)-7-(2-Chlorobenzylidene)-3-(2-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]ethanone
• Formula: C22 H20 Cl2 N2 O
• Calculated formula: C22 H20 Cl2 N2 O
• SMILES: Clc1ccccc1/C=C1/C2=NN([C@H]([C@@H]2CCC1)c1ccccc1Cl)C(=O)C.Clc1ccccc1/C=C1/C2=NN([C@@H]([C@H]2CCC1)c1ccccc1Cl)C(=O)C
• Title of publication: 1-[(7<i>E</i>)-7-(2-Chlorobenzylidene)-3-(2-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]ethanone
• Authors of publication: Adam, Farook; Ameram, Nadiah; Samshuddin, Seranthimata; Akhilesh Bairy, Kurady; Shivashankarappa Sunil, Madhugiri
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160474
• a: 20.9334 ± 0.0017 Å
• b: 10.2009 ± 0.0008 Å
• c: 9.0493 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1932.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes