Information card for entry 4027753

Structure parameters

• Chemical name: 3-amino-2,2-dimethoxy-4-phenyl- 3,4-dihydro-2H-benzo[h]chromene-3-carbonitrile
• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: c12c3ccccc3ccc1[C@H]([C@@](C(O2)(OC)OC)(C#N)N)c1ccccc1.c12c3ccccc3ccc1[C@@H]([C@](C(O2)(OC)OC)(C#N)N)c1ccccc1
• Title of publication: Oxidative Difunctionalization of 2-Amino-4H-pyrans in Iodobenzene Diacetate and N-Chlorosuccinimide: Reactivity, Mechanistic Insights, and DFT Calculations
• Authors of publication: Santhosh Reddy Mandha; Manjula Alla; Vittal Rao Bommena; Jagadeesh Babu Nanubolu; Santosh Kumar Lingala; Soujanya Yarasi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10648 - 10654
• a: 9.0429 ± 0.0007 Å
• b: 19.0807 ± 0.0016 Å
• c: 11.3218 ± 0.0009 Å
• α: 90°
• β: 111.15 ± 0.001°
• γ: 90°
• Cell volume: 1821.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No