Information card for entry 7156014

Structure parameters

• Formula: C18 H12 N4 O
• Calculated formula: C18 H12 N4 O
• SMILES: O=C1N(c2ccccc2C21C(=NN=C2C#N)c1ccccc1)C
• Title of publication: Synthesis of spiro-4H-pyrazole-oxindoles and fused 1H-pyrazoles via divergent, thermally induced tandem cyclization/migration of alkyne-tethered diazo compounds.
• Authors of publication: Zhang, Cheng; Dong, Shanliang; Zheng, Yang; He, Ciwang; Chen, Jiaolong; Zhen, Jingsen; Qiu, Lihua; Xu, Xinfang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 688 - 692
• a: 19.3723 ± 0.0014 Å
• b: 8.7871 ± 0.0005 Å
• c: 19.497 ± 0.0014 Å
• α: 90°
• β: 109.41 ± 0.008°
• γ: 90°
• Cell volume: 3130.3 ± 0.4 ų
• Cell temperature: 295.3 ± 0.7 K
• Ambient diffraction temperature: 295.3 ± 0.7 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No