Information card for entry 7119872

Structure parameters

• Formula: C23 H22 Br2 O6
• Calculated formula: C23 H22 Br2 O6
• SMILES: C12([C@H](CCO1)COC(=O)c1ccc(cc1)Br)[C@H](CCO2)COC(=O)c1ccc(cc1)Br
• Title of publication: A bidirectional synthesis of spiroacetals via Rh(ii)-catalysed C-H insertion.
• Authors of publication: Lepage, Romain J.; White, Jonathan M.; Coster, Mark J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 4219 - 4221
• a: 6.0088 ± 0.0001 Å
• b: 14.488 ± 0.0001 Å
• c: 25.2409 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2197.36 ± 0.04 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0261
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No