Information card for entry 2202800

Structure parameters

• Chemical name: 2-amino-3-cyano-4-(4-methoxylphenyl)-1,4,5,6-tetrahydro- benzo[h]chromene
• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: O1C(=C(C(C2=C1c1ccccc1CC2)c1ccc(OC)cc1)C#N)N
• Title of publication: 2-Amino-3-cyano-4-(4-methoxyphenyl)-1,4,5,6-tetrahydrobenzo[<i>h</i>]chromene
• Authors of publication: Xiangshan Wang; Yuling Li; Daqing Shi; Shujiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1210 - o1212
• a: 6.478 ± 0.001 Å
• b: 25.557 ± 0.005 Å
• c: 10.549 ± 0.002 Å
• α: 90°
• β: 96.75 ± 0.02°
• γ: 90°
• Cell volume: 1734.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes