Information card for entry 4036000

Structure parameters

• Chemical name: 9,9'-dimethoxy-3H,3'H-1,1'-bibenzo[f]chromene
• Formula: C28 H22 O4
• Calculated formula: C28 H22 O4
• SMILES: c1c(ccc2ccc3OCC=C(C4=CCOc5ccc6ccc(cc6c45)OC)c3c12)OC
• 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: 12.4803 ± 0.0001 Å
• b: 17.4877 ± 0.0001 Å
• c: 18.5699 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4052.91 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No