Information card for entry 2202500

Structure parameters

• Chemical name: Ethyl 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo- 2,3,2'',3''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''- thiazolo[3'',2''-a]pyrimidine-6''-carboxylate ethyl acetate hemisolvate
• Formula: C39 H34 Cl2 N4 O5 S
• Calculated formula: C39 H34 Cl2 N4 O5 S
• SMILES: CCOC(=O)C1=C(C)N=C2N([C@@H]1c1c(Cl)cccc1Cl)C(=O)[C@]1(S2)[C@H](CN([C@]21C(=O)Nc1c2cccc1)C)c1cccc2c1cccc2.CCOC(=O)C1=C(C)N=C2N([C@H]1c1c(Cl)cccc1Cl)C(=O)[C@@]1(S2)[C@@H](CN([C@@]21C(=O)Nc1c2cccc1)C)c1cccc2c1cccc2.CCOC(=O)C
• Title of publication: Ethyl 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo-2,3,2'',3''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3'',2''-<i>a</i>]pyrimidine-6''-carboxylate ethyl acetate hemisolvate
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Chen, Hong-Liang; Shi, Da-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1618 - o1620
• a: 21.879 ± 0.008 Å
• b: 31.062 ± 0.012 Å
• c: 11.129 ± 0.005 Å
• α: 90°
• β: 104.415 ± 0.007°
• γ: 90°
• Cell volume: 7325 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.169
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No