Information card for entry 1513166

Structure parameters

• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: O1[C@H]([C@@H](C(=O)N2CCCC2)c2c(C1=O)cccc2)c1ccccc1.O1[C@@H]([C@H](C(=O)N2CCCC2)c2c(C1=O)cccc2)c1ccccc1
• Title of publication: Synthesis, spectroscopic and structural study of trans- and cis- (±)-3-Phenyl-4-(Pyrrolidine-1-carbonyl)Isochroman-1-Ones
• Authors of publication: Bogdanov, M.; Svinyarov, I.; Ivanova, B.; Spiteller, M.
• Journal of publication: Spectrochimica Acta A
• Year of publication: 2010
• Journal volume: 77
• Pages of publication: 902
• a: 10.95 ± 0.005 Å
• b: 9.939 ± 0.003 Å
• c: 15.306 ± 0.007 Å
• α: 90°
• β: 104.334 ± 0.013°
• γ: 90°
• Cell volume: 1613.9 ± 1.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No