Information card for entry 7152543

Structure parameters

• Formula: C22 H19 N3 O2
• Calculated formula: C22 H19 N3 O2
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1CCc1ncn(c21)Cc1ccccc1)c1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]1CCc1ncn(c21)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: 13.9615 ± 0.0006 Å
• b: 6.7669 ± 0.0002 Å
• c: 19.4128 ± 0.0008 Å
• α: 90°
• β: 100.967 ± 0.004°
• γ: 90°
• Cell volume: 1800.55 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No