Information card for entry 4038036

Structure parameters

• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: N1C2=C(C(=O)c3c(C2=O)cccc3)[C@@H](C)[C@@H](C)C1=O.N1C2=C(C(=O)c3c(C2=O)cccc3)[C@H](C)[C@H](C)C1=O
• Title of publication: Photoelectrocyclization Reactions of Amidonaphthoquinones.
• Authors of publication: Yin, Jinya; Landward, Michael B.; Rainier, Jon Douglas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.1388 ± 0.0003 Å
• b: 19.7529 ± 0.0012 Å
• c: 11.7294 ± 0.0008 Å
• α: 90°
• β: 100.519 ± 0.002°
• γ: 90°
• Cell volume: 1170.6 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No