Information card for entry 7127576

Structure parameters

• Formula: C15 H13 N3 O3
• Calculated formula: C15 H13 N3 O3
• SMILES: O=C(N1c2c(NC1=O)cccc2)NOCc1ccccc1
• Title of publication: Electrochemical access to benzimidazolone and quinazolinone derivatives <i>via in situ</i> generation of isocyanates.
• Authors of publication: Saha, Debarshi; Taily, Irshad Maajid; Naik, Sumitra; Banerjee, Prabal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 631 - 634
• a: 5.0971 ± 0.0006 Å
• b: 5.3649 ± 0.0007 Å
• c: 12.3429 ± 0.0016 Å
• α: 99.966 ± 0.005°
• β: 96.111 ± 0.004°
• γ: 90.897 ± 0.004°
• Cell volume: 330.34 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No