Information card for entry 4034672

Structure parameters

• Chemical name: (±)-(1S,3R,6R)-1,3-Bis(2,6-dichlorophenyl)-7,9-dimethoxy-5,6-dimethyl-1,3,4,6-tetrahydroindeno[7,1-cd]oxepine
• Formula: C28 H24 Cl4 O3
• Calculated formula: C28 H24 Cl4 O3
• SMILES: c1(cc(c2c3c1[C@H](C(=C3C[C@@H](c1c(cccc1Cl)Cl)O[C@H]2c1c(cccc1Cl)Cl)C)C)OC)OC.c1(cc(c2c3c1[C@@H](C(=C3C[C@H](c1c(cccc1Cl)Cl)O[C@@H]2c1c(cccc1Cl)Cl)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: 7.8869 ± 0.0004 Å
• b: 9.3365 ± 0.0005 Å
• c: 19.477 ± 0.0011 Å
• α: 81.863 ± 0.002°
• β: 80.9818 ± 0.0017°
• γ: 65.5329 ± 0.0017°
• Cell volume: 1284.59 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No