Information card for entry 7208813

Structure parameters

• Formula: C19 H16 Cl N O5
• Calculated formula: C19 H16 Cl N O5
• SMILES: Clc1ccc(cc1)C(=O)N1c2ccc(OC)cc2[C@@]2(O)CC(=O)O[C@@]12C.Clc1ccc(cc1)C(=O)N1c2ccc(OC)cc2[C@]2(O)CC(=O)O[C@]12C
• Title of publication: Polymorphism of the β,γ-hydroxylactone derived from indomethacin
• Authors of publication: Báthori, Nikoletta B.; Oliver, Clive L.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8361
• a: 8.6273 ± 0.0017 Å
• b: 9.5152 ± 0.0019 Å
• c: 10.644 ± 0.002 Å
• α: 81.61 ± 0.03°
• β: 75.88 ± 0.03°
• γ: 86.06 ± 0.03°
• Cell volume: 837.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No