Information card for entry 1505638

Structure parameters

• Formula: C9 H14 B N O3
• Calculated formula: C9 H14 B N O3
• SMILES: O(B1C=CC=CN1CC)CC(=O)OC
• Title of publication: Diversity through isosterism: the case of boron-substituted 1,2-dihydro-1,2-azaborines.
• Authors of publication: Marwitz, Adam J. V.; Abbey, Eric R.; Jenkins, Jesse T.; Zakharov, Lev N.; Liu, Shih-Yuan
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4905 - 4908
• a: 8.0468 ± 0.0012 Å
• b: 8.2968 ± 0.0013 Å
• c: 15.361 ± 0.002 Å
• α: 90°
• β: 93.584 ± 0.002°
• γ: 90°
• Cell volume: 1023.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No