Information card for entry 1542876

Structure parameters

• Chemical name: 5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione
• Formula: C11 H6 Cl N O2
• Calculated formula: C11 H6 Cl N O2
• SMILES: c12ccc(cc1C(=O)C(=O)N2CC#C)Cl
• Title of publication: 5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione
• Authors of publication: Bargavi, Srinivasan; Kandhasamy, Subramani; Perumal, Paramasivam T.; Lakshmi, Srinivasakannan
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160397
• a: 15.0004 ± 0.0004 Å
• b: 7.9035 ± 0.0003 Å
• c: 16.888 ± 0.0006 Å
• α: 90°
• β: 101.057 ± 0.001°
• γ: 90°
• Cell volume: 1965 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes