Information card for entry 7207265

Structure parameters

• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: O1C(OC(=O)c2cc3ccccc3cc12)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: 9.0829 ± 0.0002 Å
• b: 8.4907 ± 0.0002 Å
• c: 14.0688 ± 0.0003 Å
• α: 90°
• β: 96.172 ± 0.002°
• γ: 90°
• Cell volume: 1078.7 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1552
• 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