Information card for entry 2215024

Structure parameters

• Chemical name: 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-1-benzopyrano[6,7,8-ij]quinolizin-11-one
• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: c1(=O)oc2c3CCCN4CCCc(c34)cc2cc1C(=O)C
• Title of publication: 10-Acetyl-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>,11<i>H</i>-1-benzopyrano[6,7,8-<i>ij</i>]quinolizin-11-one
• Authors of publication: Jasinski, Jerry P.; Jasinski, John M.; Crosby, Daniel J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3848 - o3849
• a: 29.6874 ± 0.0008 Å
• b: 16.7851 ± 0.0005 Å
• c: 23.3089 ± 0.0006 Å
• α: 90°
• β: 110.464 ± 0.0001°
• γ: 90°
• Cell volume: 10882 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes