Information card for entry 2244160

Structure parameters

• Chemical name: 3-({4-[(4-Cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate
• Formula: C35 H22 Cl N O7
• Calculated formula: C35 H22 Cl N O7
• SMILES: O(Cc1ccccc1)c1ccc(C(=O)Oc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)ccc2)cc1Cl
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-({4-[(4-cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate
• Authors of publication: Selvanandan, S.; Anil kumar, H.; Srinivasa, H. T.; Palakshamurthy, B. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 8.0202 ± 0.0001 Å
• b: 9.8474 ± 0.0002 Å
• c: 19.4712 ± 0.0004 Å
• α: 95.422 ± 0.001°
• β: 94.693 ± 0.001°
• γ: 103.857 ± 0.001°
• Cell volume: 1477.66 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes