Information card for entry 1544934

Structure parameters

• Formula: C12 H11 N3 O
• Calculated formula: C12 H11 N3 O
• SMILES: O=C(c1nn(CCC#N)c2ccccc12)C
• Title of publication: Fluoride-Mediated Dephosphonylation of α-Diazo-β-carbonyl Phosphonates.
• Authors of publication: Phatake, Ravindra S.; Mullapudi, Venkannababu; Wakchaure, Vivek C.; Ramana, Chepuri V.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 372 - 375
• a: 8.798 ± 0.002 Å
• b: 17.333 ± 0.004 Å
• c: 7.162 ± 0.002 Å
• α: 90°
• β: 99.138 ± 0.009°
• γ: 90°
• Cell volume: 1078.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1197
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No