Information card for entry 7152540

Structure parameters

• Formula: C27 H24 F3 N3 O5
• Calculated formula: C27 H24 F3 N3 O5
• SMILES: N1(C(=O)[C@H]2C[C@@H](c3ncn(c3[C@H]2C1=O)Cc1ccccc1)[C@](O)(C(=O)OCC)C(F)(F)F)c1ccccc1.N1(C(=O)[C@@H]2C[C@H](c3ncn(c3[C@@H]2C1=O)Cc1ccccc1)[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccccc1
• Title of publication: Diastereoselective intermolecular ene reactions: synthesis of 4,5,6,7-tetrahydro-1H-benzo[d]imidazoles.
• Authors of publication: Watson, Lynsey J.; Harrington, Ross W.; Clegg, William; Hall, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 33
• Pages of publication: 6649 - 6655
• a: 10.988 ± 0.01 Å
• b: 7.353 ± 0.007 Å
• c: 29.7 ± 0.03 Å
• α: 90°
• β: 95.027 ± 0.008°
• γ: 90°
• Cell volume: 2390 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2693
• Residual factor for significantly intense reflections: 0.2297
• Weighted residual factors for significantly intense reflections: 0.6078
• Weighted residual factors for all reflections included in the refinement: 0.6335
• Goodness-of-fit parameter for all reflections included in the refinement: 2.681
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No