Information card for entry 4022579

Structure parameters

• Chemical name: 3-Methoxycarbonyl-4-methylene-3-p-nitrobenzylpyrazoline-1
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: O=N(=O)c1ccc(CC2(N=NCC2=C)C(=O)OC)cc1
• Title of publication: Effects of an Electron-Withdrawing Group on Thermal Decomposition of 4-Alkylidene-1-pyrazolines: A Novel Stereoselective Formation of Alkylidenecyclopropane Due to Participation of π-Electrons on the Methylene Carbon in Decomposition
• Authors of publication: Masashi Hamaguchi; Masahiro Nakaishi; Toshikazu Nagai; Hatsue Tamura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9711 - 9722
• a: 7.3658 ± 0.0005 Å
• b: 13.203 ± 0.001 Å
• c: 13.713 ± 0.002 Å
• α: 90°
• β: 94.722 ± 0.006°
• γ: 90°
• Cell volume: 1329 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No