Information card for entry 1501882

Structure parameters

• Formula: C31 H27 N3 O3
• Calculated formula: C31 H27 N3 O3
• SMILES: C1(=O)CC(C(=O)N1c1c(cccc1C)NC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Guest-accelerated molecular rotor.
• Authors of publication: Dial, Brent E.; Rasberry, Roger D.; Bullock, Brooke N.; Smith, Mark D.; Pellechia, Perry J.; Profeta, Jr, Salvatore; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 244 - 247
• a: 15.1705 ± 0.0012 Å
• b: 20.6845 ± 0.0016 Å
• c: 17.4086 ± 0.0013 Å
• α: 90°
• β: 110.54 ± 0.002°
• γ: 90°
• Cell volume: 5115.4 ± 0.7 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: 0.1279
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No