Information card for entry 1520434

Structure parameters

• Formula: C22 H35 B N2 O4
• Calculated formula: C22 H35 B N2 O4
• SMILES: C1(C(C)(C)OB(c2ccccc2CN2CCN(CC2)C(=O)OC(C)(C)C)O1)(C)C
• Title of publication: C22H35BN2O4
• Authors of publication: Spencer, John; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 623
• a: 10.0998 ± 0.0002 Å
• b: 10.2807 ± 0.0002 Å
• c: 11.7549 ± 0.0003 Å
• α: 100.067 ± 0.002°
• β: 100.429 ± 0.001°
• γ: 103.216 ± 0.002°
• Cell volume: 1138.41 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No