Information card for entry 7128924

Structure parameters

• Formula: C12 H15 B N4 O2
• Calculated formula: C12 H15 B N4 O2
• SMILES: O1C(c2c(cccc2)B1O)c1n(nnn1)C(C)(C)C
• Title of publication: Sustainable Passerini-tetrazole three component reaction (PT-3CR): selective synthesis of oxaborol-tetrazoles.
• Authors of publication: Singh, Akansha; Kumar, Ravindra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 76
• Pages of publication: 9708 - 9711
• a: 8.123 ± 0.005 Å
• b: 8.21 ± 0.005 Å
• c: 10.595 ± 0.005 Å
• α: 100.833 ± 0.005°
• β: 110.172 ± 0.005°
• γ: 90.315 ± 0.005°
• Cell volume: 649.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No