Information card for entry 4034671

Structure parameters

• Chemical name: (±)-(1S,3R,6R)-7,9-Dimethoxy-5,6-dimethyl-1,3-diphenyl-1,3,4,6-tetrahydroindeno[7,1-cd]oxepine
• Formula: C28 H28 O3
• Calculated formula: C28 H28 O3
• SMILES: c1(cc(c2c3c1[C@H](C(=C3C[C@@H](c1ccccc1)O[C@@H]2c1ccccc1)C)C)OC)OC.c1(cc(c2c3c1[C@@H](C(=C3C[C@H](c1ccccc1)O[C@H]2c1ccccc1)C)C)OC)OC
• Title of publication: Tandem Addition/Electrocyclization/Benzylation of Alkyl Aryl-1,3-dienes and Aromatic Aldehydes: Access to Highly Substituted Indenes.
• Authors of publication: Mahesh, S. K.; Nanubolu, Jagadeesh Babu; Sudhakar, Gangarajula
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7815 - 7828
• a: 9.206 ± 0.007 Å
• b: 10.422 ± 0.009 Å
• c: 13.489 ± 0.011 Å
• α: 70.7 ± 0.03°
• β: 86.07 ± 0.03°
• γ: 64.49 ± 0.04°
• Cell volume: 1098.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No