Information card for entry 4036496

Structure parameters

• Formula: C20 H15 N O3
• Calculated formula: C20 H15 N O3
• SMILES: N(c1c(c2c(c3C(=O)OCc13)cccc2)C)C(=O)c1ccccc1
• Title of publication: General Photoinduced Sequential Electrocyclization/[1,9]-Sigmatropic Rearrangement/Ring-Opening Reaction of Diarylethenes.
• Authors of publication: Lvov, Andrey G.; Shirinian, Valerii Z.; Zakharov, Alexey V.; Krayushkin, Mikhail M.; Kachala, Vadim V.; Zavarzin, Igor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11491 - 11500
• a: 18.1196 ± 0.001 Å
• b: 10.6097 ± 0.0006 Å
• c: 16.4832 ± 0.0009 Å
• α: 90°
• β: 109.519 ± 0.001°
• γ: 90°
• Cell volume: 2986.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No