Information card for entry 7151929

Structure parameters

• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: O=c1oc2ccc(C)cc2cc1C
• Title of publication: A novel NHC-catalyzed transformation of 2H-chromene-3-carboxaldehydes to 3-methyl-2H-chromen-2-ones.
• Authors of publication: Nair, Vijay; Sinu, C. R.; Rejithamol, R.; Seetha Lakshmi, K. C.; Suresh, Eringathodi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 5511 - 5514
• a: 6.352 ± 0.003 Å
• b: 7.033 ± 0.003 Å
• c: 10.437 ± 0.004 Å
• α: 83.301 ± 0.007°
• β: 77.06 ± 0.007°
• γ: 77.613 ± 0.007°
• Cell volume: 442.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No