Information card for entry 2238033

Structure parameters

• Chemical name: Methyl (3<i>S</i>,10b'<i>S</i>)-5-chloro-9'-fluoro-1-methyl-2-oxo-5'-phenyl-10b'<i>H</i>-spiro[indoline-3,1'-pyrazolo[3,2-<i>a</i>]isoquinoline]-2'-carboxylate
• Formula: C27 H19 Cl F N3 O3
• Calculated formula: C27 H19 Cl F N3 O3
• SMILES: COC(=O)C1=NN2[C@H]([C@]31c1cc(Cl)ccc1N(C3=O)C)c1cc(F)ccc1C=C2c1ccccc1.COC(=O)C1=NN2[C@@H]([C@@]31c1cc(Cl)ccc1N(C3=O)C)c1cc(F)ccc1C=C2c1ccccc1
• Title of publication: Methyl (3<i>S</i>,10b'<i>S</i>)-5-chloro-9'-fluoro-1-methyl-2-oxo-5'-phenyl-10b'<i>H</i>-spiro[indoline-3,1'-pyrazolo[3,2-<i>a</i>]isoquinoline]-2'-carboxylate
• Authors of publication: Kannan, Piskala Subburaman; Yuvaraj, PanneerSelvam; Reddy, Boreddy Siva Rami; Raja, Rajamani; SubbiahPandi, Arunachalathevar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o823 - o824
• a: 15.1203 ± 0.0003 Å
• b: 21.1088 ± 0.0005 Å
• c: 15.6334 ± 0.0003 Å
• α: 90°
• β: 112.977 ± 0.001°
• γ: 90°
• Cell volume: 4593.86 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1232
• 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