Information card for entry 7205623

Structure parameters

• Chemical name: 1,3-benzenediol:Isoquinolin-3(2H)-one
• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: [nH]1c(=O)cc2ccccc2c1.Oc1cccc(O)c1
• Title of publication: Formation of different photodimers of isoquinolinone by irradiation of solid molecular compounds
• Authors of publication: Cao, Deng-Ke; Sreevidya, Thekku V.; Botoshansky, Mark; Golden, Gilad; Benedict, Jason B.; Kaftory, Menahem
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3181
• a: 5.728 ± 0.001 Å
• b: 22.789 ± 0.004 Å
• c: 11.111 ± 0.002 Å
• α: 90°
• β: 116.9 ± 0.03°
• γ: 90°
• Cell volume: 1293.4 ± 0.5 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: 0.1014
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No