Information card for entry 7207267

Structure parameters

• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O1C(OC(=O)c2ccc3ccccc3c12)CCCC
• 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: 8.1408 ± 0.0002 Å
• b: 10.6093 ± 0.0002 Å
• c: 15.5627 ± 0.0003 Å
• α: 90°
• β: 95.408 ± 0.002°
• γ: 90°
• Cell volume: 1338.14 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No