Information card for entry 7207271

Structure parameters

• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: O1C(OC(=O)c2ccc3ccccc3c12)CC
• Title of publication: Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes ‒ Hirshfeld surface analysis and melting point correlation
• Authors of publication: Grabowsky, Simon; Dean, Pamela M.; Skelton, Brian W.; Sobolev, Alexandre N.; Spackman, Mark A.; White, Allan H.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1083
• a: 7.5217 ± 0.0002 Å
• b: 15.7302 ± 0.0004 Å
• c: 9.087 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.15 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No