Information card for entry 7210155

Structure parameters

• Formula: C26 H22 N2 O6
• Calculated formula: C26 H22 N2 O6
• SMILES: c1nccc(c1)/C=C/c1ccncc1.C(=O)(c1ccc(cc1)O)O.C(=O)(c1ccc(O)cc1)O
• Title of publication: Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
• Authors of publication: Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4640
• a: 3.908 ± 0.0006 Å
• b: 23.78 ± 0.004 Å
• c: 11.839 ± 0.002 Å
• α: 90°
• β: 100.833 ± 0.009°
• γ: 90°
• Cell volume: 1080.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No