Information card for entry 4033694

Structure parameters

• Formula: C21 H20 Br N O3 S
• Calculated formula: C21 H20 Br N O3 S
• SMILES: Brc1c2c(cc3c1cccc3OC)CN(S(=O)(=O)c1ccc(cc1)C)CC2
• Title of publication: How To Achieve High Regioselectivity in Barrier-less Nucleophilic Addition to p-Benzynes Generated via Bergman Cyclization of Unsymmetrical Cyclic Azaenediyne?
• Authors of publication: Das, Eshani; Basak, Shyam; Anoop, Anakuthil; Chand, Santanu; Basak, Amit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2911 - 2921
• a: 6.459 ± 0.002 Å
• b: 14.027 ± 0.003 Å
• c: 20.557 ± 0.004 Å
• α: 90°
• β: 93.01 ± 0.03°
• γ: 90°
• Cell volume: 1859.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1136
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No