Information card for entry 4037571

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: O=C1CCC[C@@H]2N(c3c([C@H]12)cccc3)C(=O)OC.O=C1CCC[C@H]2N(c3c([C@@H]12)cccc3)C(=O)OC
• Title of publication: [6π] Photocyclization to cis-Hexahydrocarbazol-4-ones: Substrate Modification, Mechanism, and Scope.
• Authors of publication: Modha, Sachin G.; Pöthig, Alexander; Dreuw, Andreas; Bach, Thorsten
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1139 - 1153
• a: 9.338 ± 0.0004 Å
• b: 15.7753 ± 0.0007 Å
• c: 8.6495 ± 0.0004 Å
• α: 90°
• β: 112.182 ± 0.002°
• γ: 90°
• Cell volume: 1179.85 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0365
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No