Information card for entry 2237445

Structure parameters

• Chemical name: <i>rac</i>-4a,10-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline
• Formula: C22 H21 N O3
• Calculated formula: C22 H21 N O3
• SMILES: o1c2c(c(cc1=O)[C@H]1Nc3c([C@@H]4OCCC[C@H]14)cccc3)ccc(c2)C.o1c2c(c(cc1=O)[C@@H]1Nc3c([C@H]4OCCC[C@@H]14)cccc3)ccc(c2)C
• Title of publication: <i>rac</i>-4a,10b-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline
• Authors of publication: Kayalvizhi, M.; Vasuki, G.; Samant, Shriniwas D.; Sanap, Kailas K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o280
• a: 7.7529 ± 0.0004 Å
• b: 11.279 ± 0.0007 Å
• c: 11.7563 ± 0.0011 Å
• α: 117.232 ± 0.003°
• β: 98.475 ± 0.003°
• γ: 101.301 ± 0.002°
• Cell volume: 862.6 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes