Information card for entry 2204376

Structure parameters

• Chemical name: 5-Benzyl-8-(E)-benzylidene-6,7,7a,10a-tetrahydro-5H-cis- cyclopenta[5,6]pyrano[3,3-c]quinolin-6-one
• Formula: C29 H23 N O2
• Calculated formula: C29 H23 N O2
• SMILES: n1(c2c(c3O[C@H]4[C@H](C(=C\c5ccccc5)\C=C4)Cc3c1=O)cccc2)Cc1ccccc1.n1(c2c(c3O[C@@H]4[C@@H](C(=C\c5ccccc5)\C=C4)Cc3c1=O)cccc2)Cc1ccccc1
• Title of publication: 5-Benzyl-8-(<i>E</i>)-benzylidene-6,7,7a,10a-tetrahydro-5<i>H</i>-<i>cis</i>-cyclopenta[5,6]pyrano[3,3-<i>c</i>]quinolin-6-one
• Authors of publication: S.Aravindan; N.Sampath; M.N.Ponnuswamy; N.Kalaivasan; R.Raghunathan; M.Nethaji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1699 - o1701
• a: 8.422 ± 0.002 Å
• b: 10.585 ± 0.003 Å
• c: 12.866 ± 0.003 Å
• α: 79.879 ± 0.004°
• β: 76.281 ± 0.004°
• γ: 79.042 ± 0.004°
• Cell volume: 1083.6 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes