Information card for entry 2242306

Structure parameters

• Chemical name: Ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-dihydro-4<i>H</i>-11-thia-1,4a-\ diazabenzo[<i>b</i>]fluorene-3-carboxylate
• Formula: C24 H18 N2 O4 S
• Calculated formula: C24 H18 N2 O4 S
• SMILES: S1C2C(=O)c3c(cccc3)C(=O)C=2N2C1=NC(=C([C@@H]2c1ccccc1)C(=O)OCC)C
• Title of publication: Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-dihydro-4<i>H</i>-11-thia-1,4a-diazabenzo[<i>b</i>]fluorene-3-carboxylate
• Authors of publication: Yartsev, Yegor; Lyubashov, Pavel; Povstyanoy, Vyacheslav; Povstyaniy, Mykhailo; Lebedyeva, Iryna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 124 - 126
• a: 8.1038 ± 0.0003 Å
• b: 13.3915 ± 0.0006 Å
• c: 18.7377 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2033.45 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes