Information card for entry 2204820

Structure parameters

• Chemical name: 1'-Methyl-2''-phenylcyclohexane-1-spiro-4'-[acenapthene-1-spiro-2'- pyrrolidine-3'-spiro-4''-[1,3]oxazole]-2,5''-dione
• Formula: C29 H26 N2 O3
• Calculated formula: C29 H26 N2 O3
• SMILES: N1([C@@]2([C@@]3(C4(C1)CCCCC4)N=C(OC3=O)c1ccccc1)C(=O)c1cccc3c1c2ccc3)C.N1([C@]2([C@]3(C4(C1)CCCCC4)N=C(OC3=O)c1ccccc1)C(=O)c1cccc3c1c2ccc3)C
• Title of publication: 1'-Methyl-2''-phenylcyclohexane-1-spiro-4'-[acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-4''(5''<i>H</i>)-[1,3]oxazole]-2,5''-dione
• Authors of publication: S. Selvanayagam; D. Velmurugan; K. Ravikumar; J. Jayashankaran; R. Rathna Durga; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2216 - o2218
• a: 9.8626 ± 0.0008 Å
• b: 10.4697 ± 0.0009 Å
• c: 12.5629 ± 0.0011 Å
• α: 114.049 ± 0.001°
• β: 103.946 ± 0.001°
• γ: 92.633 ± 0.002°
• Cell volume: 1134.39 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes