Information card for entry 7127575

Structure parameters

• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• SMILES: O=C1N(C(=O)NOCc2ccccc2)Cc2c(N1)cccc2
• 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: 10.3 ± 0.0014 Å
• b: 13.359 ± 0.0018 Å
• c: 10.7467 ± 0.0014 Å
• α: 90°
• β: 103.88 ± 0.005°
• γ: 90°
• Cell volume: 1435.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No