Information card for entry 2015139

Structure parameters

• Chemical name: 2-amino-4-(2-methoxyphenyl)-7,7- dimethyl-3-nitro-4,6,7,8-tetrahydro-5H-chromen-5-one hemihydrate
• Formula: C18 H21 N2 O5.5
• Calculated formula: C18 H21 N2 O5.5
• SMILES: O1C(=C(N(=O)=O)C(C2=C1CC(CC2=O)(C)C)c1c(OC)cccc1)N.O
• Title of publication: 2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile and 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5<i>H</i>-chromen-5-one hemihydrate
• Authors of publication: Vladimir N. Nesterov; Victor P. Kislyi; Joseph L. Sabutis; Volodymyr V. Nesterov; David J. Wiedenfeld; Victor V. Semenov
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o741 - o744
• a: 28.461 ± 0.005 Å
• b: 9.456 ± 0.002 Å
• c: 15.86 ± 0.003 Å
• α: 90°
• β: 122.819 ± 0.011°
• γ: 90°
• Cell volume: 3587.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1453
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes