Information card for entry 7218969

Structure parameters

• Formula: C17 H15 Cl O3
• Calculated formula: C17 H15 Cl O3
• SMILES: c1(ccc(cc1)/C=C/C(=O)c1cc(c(cc1)OC)OC)Cl
• Title of publication: IR spectroscopy as a probe for C–H⋯X hydrogen bonded supramolecular synthons
• Authors of publication: Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1273
• a: 15.0137 ± 0.0018 Å
• b: 5.7145 ± 0.0007 Å
• c: 17.311 ± 0.002 Å
• α: 90°
• β: 105.671 ± 0.007°
• γ: 90°
• Cell volume: 1430 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No