Information card for entry 1566424

Structure parameters

• Chemical name: Ethyl 10-cyano-7-hydroxy-6-oxo-3-phenyl-8,9,10,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromene-10-carboxylate
• Formula: C23 H19 N O5
• Calculated formula: C23 H19 N O5
• SMILES: O1c2c([C@@H]3C(=C(O)CC[C@@]3(C#N)C(=O)OCC)C1=O)ccc(c1ccccc1)c2.O1c2c([C@H]3C(=C(O)CC[C@]3(C#N)C(=O)OCC)C1=O)ccc(c1ccccc1)c2
• Title of publication: Ethyl 10-cyano-7-hydroxy-6-oxo-3-phenyl-8,9,10,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromene-10-carboxylate
• Authors of publication: Surya Prakash Rao, H.; M, Prabakaran; Muthukumaran, Jayaraman
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 2
• Pages of publication: x220199
• a: 9.7089 ± 0.0008 Å
• b: 14.351 ± 0.0012 Å
• c: 14.2749 ± 0.0015 Å
• α: 90°
• β: 106.946 ± 0.01°
• γ: 90°
• Cell volume: 1902.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes