Information card for entry 7152542

Structure parameters

• Formula: C26 H25 N3 O5
• Calculated formula: C26 H25 N3 O5
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1c1n(cnc1[C@@H](C2)[C@H](O)C(=O)OCC)Cc1ccccc1)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1c1n(cnc1[C@H](C2)[C@@H](O)C(=O)OCC)Cc1ccccc1)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: 8.0807 ± 0.0003 Å
• b: 11.5619 ± 0.0005 Å
• c: 12.786 ± 0.0005 Å
• α: 79.423 ± 0.003°
• β: 86.322 ± 0.003°
• γ: 82.872 ± 0.003°
• Cell volume: 1164.15 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No