Information card for entry 1545036

Structure parameters

• Chemical name: 1-Allyl-3'-phenyl-6'<i>H</i>-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-<i>d</i>]pyrimidine]-2,5',7'(8'<i>H</i>,9'<i>H</i>)-trione dimethyl sulfoxide monosolvate
• Formula: C26 H23 N5 O5 S
• Calculated formula: C26 H23 N5 O5 S
• SMILES: CS(C)=O.c1ccccc1c1c2c(NC3=C(C(=O)NC(=O)N3)C32c2ccccc2N(C3=O)CC=C)on1
• Title of publication: 1-Allyl-3'-phenyl-6'<i>H</i>-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-<i>d</i>]pyrimidine]-2,5',7'(8'<i>H</i>,9'<i>H</i>)-trione dimethyl sulfoxide monosolvate
• Authors of publication: Seethalakshmi, P.; Palanivel, C.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x162044
• a: 13.2381 ± 0.0003 Å
• b: 9.9265 ± 0.0002 Å
• c: 19.0348 ± 0.0004 Å
• α: 90°
• β: 100.693 ± 0.001°
• γ: 90°
• Cell volume: 2457.89 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes