Information card for entry 2016344

Structure parameters

• Chemical name: methyl 4'-chloro-2'-(4-chlorophenyl)-1'-cyanospiro[9H-fluorene-9,3'-pyrazolidine]- 4'-carboxylate
• Formula: C24 H17 Cl2 N3 O2
• Calculated formula: C24 H17 Cl2 N3 O2
• SMILES: Clc1ccc(N2N(CC(Cl)(C32c2ccccc2c2ccccc32)C(=O)OC)C#N)cc1
• Title of publication: 2'-(4-Chlorophenyl)-2,3,4,5,6,7-hexahydro-4',7'-methanospiro[9<i>H</i>-fluorene-9,3'-1<i>H</i>-indazole]-1'-carbonitrile and methyl 4'-chloro-2'-(4-chlorophenyl)-1'-cyanospiro[9<i>H</i>-fluorene-9,3'-pyrazolidine]-4'-carboxylate
• Authors of publication: Bilewicz, Elżbieta; Małecka, Magdalena; Grabowski, Sławomir J.; Mlostoń, Grzegorz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o739 - o742
• a: 11.1818 ± 0.0005 Å
• b: 13.2534 ± 0.0004 Å
• c: 28.1265 ± 0.0011 Å
• α: 90°
• β: 96.363 ± 0.003°
• γ: 90°
• Cell volume: 4142.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes