Information card for entry 2005867

Structure parameters

• Chemical name: 1,2-dihydronaphtho[3,4-b]cyclopenteno[1,2-e]-4H-pyran-4-one
• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=c1c2CCc3ccccc3c2oc2CCCc12
• Title of publication: 1,2-Dihydronaphtho[3,4-<i>b</i>]cyclopenteno[1,2-<i>e</i>]-4<i>H</i>-pyran-4-one
• Authors of publication: Cao, Z.; Cao, X.; Zhang, D.-C.; Xu, F.; Yu, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 144 - 146
• a: 8.23 ± 0.001 Å
• b: 18.205 ± 0.002 Å
• c: 16.384 ± 0.002 Å
• α: 90°
• β: 99 ± 0.01°
• γ: 90°
• Cell volume: 2424.5 ± 0.5 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 3
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.0818
• Goodness-of-fit parameter for all reflections: 0.85
• Goodness-of-fit parameter for significantly intense reflections: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No