Information card for entry 2016458

Structure parameters

• Chemical name: 4-propyl-3,4,5,6-tetrahydro-2H-naphtho[1,2-b]pyran-5,6-dione
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O=C1C(=O)C2=C(OCC[C@@H]2CCC)c2c1cccc2
• Title of publication: Two polymorphs of 4-propyl-3,4-dihydro-2<i>H</i>-naphtho[1,2-<i>b</i>]pyran-5,6-dione
• Authors of publication: Sugiono, Erli; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o84 - o86
• a: 5.2833 ± 0.0007 Å
• b: 6.3043 ± 0.0008 Å
• c: 38.753 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes