Information card for entry 7220976

Structure parameters

• Formula: C29 H23 N O4
• Calculated formula: C29 H23 N O4
• SMILES: o1c2c3c(ccc2c(c2ccccc2)c(C#N)c1=O)cc(OC(=O)C[C@H]1[C@H]2C[C@@H](C1)CC2)cc3.o1c2c3c(ccc2c(c2ccccc2)c(C#N)c1=O)cc(OC(=O)C[C@@H]1[C@@H]2C[C@H](C1)CC2)cc3
• Title of publication: Packing Directed Beneficial Role of 3-D Rigid Alicyclic Arms on Templated Molecular Aggregation Problem
• Authors of publication: Kumar, Sunil; Singh, Punita; Srivastava, Ritu; Ghosh, Subrata
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 31.1736 ± 0.0009 Å
• b: 9.5651 ± 0.0002 Å
• c: 8.0016 ± 0.0003 Å
• α: 90°
• β: 91.296 ± 0.003°
• γ: 90°
• Cell volume: 2385.3 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No