Information card for entry 2200799

Structure parameters

• Chemical name: 4-(1-Chloroethyl)coumarin-7-yl acetate
• Formula: C13 H11 Cl O4
• Calculated formula: C13 H11 Cl O4
• SMILES: ClC(c1cc(=O)oc2cc(OC(=O)C)ccc12)C
• Title of publication: 7-Acetoxy-4-(1-chloroethyl)coumarin
• Authors of publication: Errington, William; Parmar, Virinder S.; Singh, Amarjit; Singh, Ishwar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o939 - o940
• a: 4.1204 ± 0.0006 Å
• b: 10.7106 ± 0.0017 Å
• c: 13.842 ± 0.002 Å
• α: 97.45 ± 0.004°
• β: 94.291 ± 0.004°
• γ: 97.184 ± 0.004°
• Cell volume: 598.38 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No