Information card for entry 1516488

Structure parameters

• Chemical name: 1-[cis, cis-2,3-bis(Benzyloxymethyl)cyclopropyl] 1-[4-carbomethoxyphenyl] methanone
• Formula: C28 H28 O5
• Calculated formula: C28 H28 O5
• SMILES: O(C(=O)c1ccc(C(=O)C2[C@H](COCc3ccccc3)[C@@H]2COCc2ccccc2)cc1)C
• Title of publication: Asymmetric synthesis in a Norrish type II cleavage reaction induced by crystal chirality
• Authors of publication: Charette, André B.; Chong, Kenneth C. W.; Fournier, Jean-François; Patrick, Brian; Scheffer, John R.
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2003
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1052 - 1055
• a: 17.2708 ± 0.0019 Å
• b: 5.714 ± 0.0005 Å
• c: 23.476 ± 0.003 Å
• α: 90°
• β: 98.234 ± 0.005°
• γ: 90°
• Cell volume: 2292.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 17 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No