Information card for entry 2202430

Structure parameters

• Formula: C23 H26 Cl N O5
• Calculated formula: C23 H26 Cl N O5
• SMILES: Clc1ccc(C(=O)n2c(c(c3cc(OC)ccc23)CC(=O)O)C)cc1.OC(C)(C)C
• Title of publication: Indomethacin <i>tert</i>-butanol solvate at 120K
• Authors of publication: Philip J. Cox; Pamela L. Manson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1189 - o1191
• a: 11.9806 ± 0.0001 Å
• b: 12.2749 ± 0.0001 Å
• c: 14.7679 ± 0.0002 Å
• α: 90°
• β: 91.561 ± 0.004°
• γ: 90°
• Cell volume: 2170.97 ± 0.04 ų
• Cell temperature: 120 ± 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 significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes