Information card for entry 2104349

Structure parameters

• Common name: coumarin-3-carboxylic acid
• Formula: C10 H6 O4
• Calculated formula: C10 H6 O4
• SMILES: o1c2ccccc2cc(c1=O)C(=O)O
• Title of publication: <i>Trans</i>-cinnamic acid and coumarin-3-carboxylic acid: experimental charge-density studies to shed light on [2+2] cycloaddition reactions
• Authors of publication: Howard, Judith A. K.; Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 230 - 237
• a: 11.1992 ± 0.0001 Å
• b: 5.4662 ± 0.0001 Å
• c: 13.7267 ± 0.0002 Å
• α: 90°
• β: 107.256 ± 0.001°
• γ: 90°
• Cell volume: 802.49 ± 0.02 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: 0.028
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes