Information card for entry 4072360

Structure parameters

• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: O=C(Nc1ccccc1O)c1nccn1C
• Title of publication: Ring Opening of Organosilicon-Substituted Benzoxazolinone: A Convenient Route to Chelating Ureato and Carbamido Ligands
• Authors of publication: Wagler, Jörg; Hill, Anthony F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6579
• a: 12.2364 ± 0.0006 Å
• b: 13.4662 ± 0.0006 Å
• c: 6.1023 ± 0.0003 Å
• α: 90°
• β: 97.017 ± 0.002°
• γ: 90°
• Cell volume: 997.99 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No