Information card for entry 2227318

Structure parameters

• Common name: 4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)- 3-oxocyclohex-1-en-1-yl]-3-phenylsydnone
• Chemical name: 4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)- 3-oxocyclohex-1-en-1-yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C24 H20 N2 O7
• Calculated formula: C24 H20 N2 O7
• SMILES: O1N=N(c2ccccc2)=C(C1=O)C1=CC(=O)[C@@H]([C@H](C1)c1ccc2OCOc2c1)C(=O)OCC.O1N=N(c2ccccc2)=C(C1=O)C1=CC(=O)[C@H]([C@@H](C1)c1ccc2OCOc2c1)C(=O)OCC
• Title of publication: 4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)-3-oxocyclohex-1-en-1-yl]-3-phenylsydnone
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Nithinchandra; Kalluraya, Balakrishna; Nayak, Suresh P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2367 - o2368
• a: 8.8026 ± 0.0002 Å
• b: 11.5133 ± 0.0002 Å
• c: 11.6981 ± 0.0002 Å
• α: 66.86 ± 0.001°
• β: 86.545 ± 0.001°
• γ: 71.115 ± 0.001°
• Cell volume: 1028.44 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0646
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes