Information card for entry 4021800

Structure parameters

• Chemical name: 1-[4-Bromophenyl]-1a,6a-dihydro-1H-6-oxacyclopropa[a]indene-1-carboxylic acid methyl ester
• Formula: C17 H13 Br O3
• Calculated formula: C17 H13 Br O3
• SMILES: Brc1ccc([C@@]2([C@@H]3c4c(O[C@H]23)cccc4)C(=O)OC)cc1
• Title of publication: Investigation into Factors Influencing Stereoselectivity in the Reactions of Heterocycles with Donor-Acceptor-Substituted Rhodium Carbenoids
• Authors of publication: Simon J. Hedley; Dominic L. Ventura; Paulina M. Dominiak; Cara L. Nygren; Huw M. L. Davies
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5349 - 5356
• a: 9.0996 ± 0.0008 Å
• b: 9.6184 ± 0.0009 Å
• c: 16.7505 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1466.1 ± 0.2 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No