Information card for entry 1546048

Structure parameters

• Common name: coumarin
• Chemical name: 2H-chromene-2-one
• Formula: C9 H6 O2
• Calculated formula: C9 H6 O2
• SMILES: c1cc2c(cccc2)oc1=O
• Title of publication: Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
• Authors of publication: Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J.; Vogt, Leslie; Hoja, Johannes; Schneider, Elia; Song, Hongxing; Pokroy, Boaz; Polishchuk, Iryna; Tkatchenko, Alexandre; Oganov, Artem R.; Rohl, Andrew L.; Tuckerman, Mark E.; Kahr, Bart
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 3.97954 ± 0.00016 Å
• b: 15.2907 ± 0.0003 Å
• c: 5.8583 ± 0.0002 Å
• α: 90°
• β: 94.237 ± 0.005°
• γ: 90°
• Cell volume: 355.5 ± 0.02 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor R(I) for significantly intense reflections: 11.96
• Goodness-of-fit parameter for all reflections: 1.49
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.410639 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No