Information card for entry 7110091

Structure parameters

• Chemical name: Dimethyl 2-({1RS,2SR,3SR)-3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2-[2-methoxy- 1-(methoxycarbonyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl}methyl)malonate
• Formula: C30 H36 O12
• Calculated formula: C30 H36 O12
• SMILES: [C@H]1([C@H]([C@H](c2cc(c(cc12)OC)OC)CC(C(=O)OC)C(=O)OC)C(C(=O)OC)C(=O)OC)c1cc(c(cc1)OC)OC.[C@@H]1([C@@H]([C@@H](c2cc(c(cc12)OC)OC)CC(C(=O)OC)C(=O)OC)C(C(=O)OC)C(=O)OC)c1cc(c(cc1)OC)OC
• Title of publication: A bioinspired route to indanes and cyclopentannulated hetarenes via (3+2)-cyclodimerization of donor-acceptor cyclopropanes
• Authors of publication: Olga A. Ivanova; Ekaterina M. Budynina; Dmitriy A. Skvortsov; Michelle Limoge; Andrei V. Bakin; Alexey O. Chagarovskiy; Igor V. Trushkov; Mikhail Ya. Melnikov
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11482
• a: 10.175 ± 0.0002 Å
• b: 23.605 ± 0.0006 Å
• c: 24.7146 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5936 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.1152
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.668
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No