Information card for entry 4121985

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: O=C1N2C(=O)[C@H]3[C@@]1([C@@H](COc1c2c(ccc1)C)[C@H]3C)C
• Title of publication: Tailoring atropisomeric maleimides for stereospecific [2 + 2] photocycloaddition-photochemical and photophysical investigations leading to visible-light photocatalysis.
• Authors of publication: Kumarasamy, Elango; Raghunathan, Ramya; Jockusch, Steffen; Ugrinov, Angel; Sivaguru, J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8729 - 8737
• a: 10.4007 ± 0.0007 Å
• b: 10.8621 ± 0.0007 Å
• c: 11.9388 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.77 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No