Information card for entry 4032967

Structure parameters

• Formula: C29 H21 N
• Calculated formula: C29 H21 N
• SMILES: N12c3ccccc3[C@@H]3[C@H]1C(=C(c1c3cccc1)c1ccccc1)Cc1c2cccc1.N12c3ccccc3[C@H]3[C@@H]1C(=C(c1c3cccc1)c1ccccc1)Cc1c2cccc1
• Title of publication: Synthesis of Polycyclic Benzo[b]indolo[3,2,1-de]acridines via Sequential Allenylation, Diels-Alder Cyclization, and Hydrogen Migration Reaction.
• Authors of publication: Zhao, Yulei; Yuan, Yang; Wang, Xiaoyu; Li, Yanzhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11198 - 11205
• a: 15.204 ± 0.005 Å
• b: 11.261 ± 0.004 Å
• c: 11.977 ± 0.004 Å
• α: 90°
• β: 99.928 ± 0.008°
• γ: 90°
• Cell volume: 2019.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No