Information card for entry 4032248

Structure parameters

• Formula: C27 H19 N5 O S
• Calculated formula: C27 H19 N5 O S
• SMILES: S1[C@H](C([C@]2(C(=O)N(N=C2C)c2ccccc2)/C1=N/c1ccccc1)(C#N)C#N)c1ccccc1.S1[C@@H](C([C@@]2(C(=O)N(N=C2C)c2ccccc2)/C1=N/c1ccccc1)(C#N)C#N)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: 13.565 ± 0.011 Å
• b: 11.634 ± 0.009 Å
• c: 14.456 ± 0.011 Å
• α: 90°
• β: 93.247 ± 0.012°
• γ: 90°
• Cell volume: 2278 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1012
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No