Information card for entry 7207266

Structure parameters

• Formula: C12 H8 O3
• Calculated formula: C12 H8 O3
• SMILES: O1COC(=O)c2cc3ccccc3cc12
• 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: 20.0779 ± 0.0008 Å
• b: 6.228 ± 0.0003 Å
• c: 7.2121 ± 0.0003 Å
• α: 90°
• β: 100.161 ± 0.004°
• γ: 90°
• Cell volume: 887.69 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1209
• 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