Information card for entry 4027754

Structure parameters

• Chemical name: 3-amino-2,2-diethoxy-4-phenyl- 3,4-dihydro-2H-benzo[h]chromene-3-carbonitrile
• Formula: C24 H24 N2 O3
• Calculated formula: C24 H24 N2 O3
• SMILES: c12c3ccccc3ccc1[C@@H]([C@](C(O2)(OCC)OCC)(C#N)N)c1ccccc1.c12c3ccccc3ccc1[C@H]([C@@](C(O2)(OCC)OCC)(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: 7.2975 ± 0.0006 Å
• b: 11.8237 ± 0.0009 Å
• c: 12.3742 ± 0.001 Å
• α: 74.586 ± 0.001°
• β: 82.947 ± 0.001°
• γ: 83.66 ± 0.001°
• Cell volume: 1018.11 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No