Information card for entry 1531034

Structure parameters

• Formula: C23 H22 N2 O5
• Calculated formula: C23 H22 N2 O5
• SMILES: O=C1N(c2c(C31Cc1c(N(C=C3C(=O)OC)C(=O)OCC)cccc1)cccc2)C
• Title of publication: [4 + 3] Cycloadditions with Bromo-Substituted Morita-Baylis-Hillman Adducts of Isatins and N-(ortho-Chloromethyl)aryl Amides.
• Authors of publication: Zhan, Gu; Shi, Ming-Lin; He, Qing; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4750 - 4753
• a: 10.82123 ± 0.00016 Å
• b: 22.8438 ± 0.0003 Å
• c: 8.59627 ± 0.00014 Å
• α: 90°
• β: 108.437 ± 0.0016°
• γ: 90°
• Cell volume: 2015.91 ± 0.05 ų
• Cell temperature: 290.23 ± 0.1 K
• Ambient diffraction temperature: 290.23 ± 0.1 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: 0.0445
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No