Information card for entry 4036001

Structure parameters

• Formula: C32 H20 Br2 O2
• Calculated formula: C32 H20 Br2 O2
• SMILES: c1cc2[C@H]3C(=C4[C@H](c2cc1)COc1c4c2ccc(Br)cc2cc1)c1c2ccc(Br)cc2ccc1OC3.c1cc2[C@@H]3C(=C4[C@@H](c2cc1)COc1c4c2ccc(Br)cc2cc1)c1c2ccc(Br)cc2ccc1OC3
• Title of publication: Benzyne-Mediated Nonconcerted Pathway toward Synthesis of Sterically Crowded [5]- and [7]Oxahelicenoids, Stereochemical and Theoretical Studies, and Optical Resolution of Helicenoids.
• Authors of publication: Gawade, Prashant M.; Khose, Vaibhav N.; Badani, Purav M.; Hasan, Mohammed; Kaabel, Sandra; Mobin, Shaikh M.; Borovkov, Victor; Karnik, Anil V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 860 - 868
• a: 11.2662 ± 0.0002 Å
• b: 15.6756 ± 0.0002 Å
• c: 14.1746 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2503.3 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No