Information card for entry 2010830

Structure parameters

• Chemical name: 4-[1-(phenylsulfonyl)indol-3-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c] quinoline
• Formula: C26 H22 N2 O2 S
• Calculated formula: C26 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1cc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]23)c2c1cccc2)c1ccccc1.S(=O)(=O)(n1cc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]23)c2c1cccc2)c1ccccc1
• Title of publication: 4-[1-(Phenylsulfonyl)indol-3-yl]-3a,4,5,9b-tetrahydro-3<i>H</i>-cyclopenta[<i>c</i>]quinoline
• Authors of publication: Sankaranarayanan, R.; Velmurugan, D.; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Babu, G.; Perumal, P.T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 475 - 476
• a: 11.4515 ± 0.0002 Å
• b: 8.6572 ± 0.0001 Å
• c: 22.6109 ± 0.0004 Å
• α: 90°
• β: 90.864 ± 0.001°
• γ: 90°
• Cell volume: 2241.34 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.094
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes