Information card for entry 4027755

Structure parameters

• Chemical name: 2-amino-3-chloro-2-ethoxy-4-phenyl- 3,4-dihydro-2H-benzo[h]chromene-3-carbonitrile
• Formula: C22 H18 Cl2 N2 O2
• Calculated formula: C22 H18 Cl2 N2 O2
• SMILES: c1(ccc(cc1)[C@@H]1c2ccc3ccccc3c2O[C@@]([C@@]1(C#N)Cl)(N)OCC)Cl.c1(ccc(cc1)[C@H]1c2ccc3ccccc3c2O[C@]([C@]1(C#N)Cl)(N)OCC)Cl
• 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: 10.8794 ± 0.0005 Å
• b: 10.5049 ± 0.0005 Å
• c: 17.5593 ± 0.0008 Å
• α: 90°
• β: 99.814 ± 0.001°
• γ: 90°
• Cell volume: 1977.43 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No