Information card for entry 4036252

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: n1(c2ccccc2c2c1CC(c1c2cccc1OC)C(=O)OCC)C
• Title of publication: Construction of Benzo[c]carbazoles and Their Antitumor Derivatives through the Diels-Alder Reaction of 2-Alkenylindoles and Arynes.
• Authors of publication: Sha, Feng; Tao, Yuan; Tang, Chen-Yu; Zhang, Fei; Wu, Xin-Yan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8122 - 8133
• a: 8.1336 ± 0.0008 Å
• b: 16.8844 ± 0.0017 Å
• c: 25.54 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3507.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No