Information card for entry 4037413

Structure parameters

• Formula: C12 H11 N2 O4 P
• Calculated formula: C12 H11 N2 O4 P
• SMILES: P(=O)(OC)(OC)c1[nH]nc2C(=O)c3ccccc3c12
• Title of publication: Access to the Phosphorylindenopyrazole Scaffold via a Metal-Free Domino Reaction of Diazoalkylphosphonates with 3-Bromophthalides.
• Authors of publication: Chaturvedi, Atul Kumar; Kant, Ruchir; Rastogi, Namrata
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11291 - 11296
• a: 7.112 ± 0.002 Å
• b: 8.573 ± 0.003 Å
• c: 10.427 ± 0.003 Å
• α: 93.082 ± 0.007°
• β: 90.137 ± 0.008°
• γ: 91.869 ± 0.008°
• Cell volume: 634.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No