Information card for entry 4121980

Structure parameters

• Formula: C15 H17 N O3.5
• Calculated formula: C15 H15 N O3.5
• SMILES: O=C1N2c3c(cccc3OC[C@@H]3[C@H]1[C@@](C2=O)(C)C3)C.O
• 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: 10.9054 ± 0.0003 Å
• b: 17.4588 ± 0.0004 Å
• c: 6.6865 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.08 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No