Information card for entry 4032247

Structure parameters

• Formula: C29 H21 N5 O3
• Calculated formula: C29 H21 N5 O3
• SMILES: O=C1N(N=C([C@@]21C([C@H](N=C2c1ccccc1)c1ccccc1)(C#N)C#N)C(=O)OCC)c1ccccc1.O=C1N(N=C([C@]21C([C@@H](N=C2c1ccccc1)c1ccccc1)(C#N)C#N)C(=O)OCC)c1ccccc1
• 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: 12.843 ± 0.012 Å
• b: 11.009 ± 0.01 Å
• c: 18.175 ± 0.017 Å
• α: 90°
• β: 103.298 ± 0.012°
• γ: 90°
• Cell volume: 2501 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No