Information card for entry 1512197

Structure parameters

• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: N(N=C1c2c(cccc2)c2c1cccc2)C(=O)Oc1ccccc1
• Title of publication: A Practical Approach to Semicarbazone and Hydrazone Derivatives via Imino-isocyanates.
• Authors of publication: Garland, Keira; Gan, Wei; Depatie-Sicard, Charlotte; Beauchemin, Andr
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4074 - 4077
• a: 9.293 ± 0.0002 Å
• b: 17.248 ± 0.0005 Å
• c: 9.729 ± 0.0002 Å
• α: 90°
• β: 94.173 ± 0.001°
• γ: 90°
• Cell volume: 1555.29 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No