Information card for entry 2016343

Structure parameters

• Chemical name: 2'-(4-Chlorophenyl)-2,3,4,5,6,7-hexahydro-4',7'-methanospiro[9H-fluorene- 9,3'-1H-indazole]-1'-carbonitrile
• Formula: C27 H22 Cl N3
• Calculated formula: C27 H22 Cl N3
• SMILES: Clc1ccc(N2N([C@H]3[C@@H](C42c2ccccc2c2ccccc42)[C@@H]2CC[C@H]3C2)C#N)cc1.Clc1ccc(N2N([C@@H]3[C@H](C42c2ccccc2c2ccccc42)[C@H]2CC[C@@H]3C2)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: 9.0914 ± 0.0009 Å
• b: 12.6225 ± 0.0009 Å
• c: 18.5025 ± 0.0017 Å
• α: 90°
• β: 94.576 ± 0.008°
• γ: 90°
• Cell volume: 2116.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes