Information card for entry 2230890

Structure parameters

• Chemical name: 6-Chloro-4-(4-methylphenoxymethyl)-2<i>H</i>-chromen-2-one
• Formula: C17 H13 Cl O3
• Calculated formula: C17 H13 Cl O3
• SMILES: c1cc(cc2c1oc(=O)cc2COc1ccc(cc1)C)Cl
• Title of publication: 6-Chloro-4-(4-methylphenoxymethyl)-2<i>H</i>-chromen-2-one
• Authors of publication: Gowda, Ramakrishna; Gowda, K.V. Arjuna; Basanagouda, Mahantesha; Kulkarni, Manohar V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1650
• a: 15.3068 ± 0.0005 Å
• b: 6.9353 ± 0.0002 Å
• c: 14.9566 ± 0.0005 Å
• α: 90°
• β: 116.923 ± 0.002°
• γ: 90°
• Cell volume: 1415.66 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes