Information card for entry 4032186

Structure parameters

• Formula: C22 H16 N4 O3
• Calculated formula: C22 H16 N4 O3
• SMILES: O=C(OCC)C1=NN(c2ccccc2)C(=O)[C@@]21[C@@H](c1ccccc1)C2(C#N)C#N.O=C(OCC)C1=NN(c2ccccc2)C(=O)[C@]21[C@H](c1ccccc1)C2(C#N)C#N
• Title of publication: Spirocyclopropanes from Intramolecular Cyclopropanation of Pyranopyrazoles and Pyranopyrimidine-diones and Lewis Acid Mediated (3 + 2) Cycloadditions of Spirocyclopropylpyrazolones.
• Authors of publication: Mukherjee, Prasun; Das, Asish R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2794 - 2802
• a: 9.9417 ± 0.0004 Å
• b: 10.1104 ± 0.0004 Å
• c: 10.6132 ± 0.0005 Å
• α: 87.141 ± 0.002°
• β: 69.537 ± 0.002°
• γ: 75.045 ± 0.002°
• Cell volume: 964.65 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No