Information card for entry 7152347

Structure parameters

• Formula: C27 H32 N2 O6
• Calculated formula: C27 H32 N2 O6
• SMILES: O=C(NCC(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC)C12CC3C[C@H]4C5CC(C[C@H]1[C@@H]5C3)C[C@@H]24
• Title of publication: Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin-nanodiamond inclusion complexes.
• Authors of publication: Voskuhl, Jens; Waller, Mark; Bandaru, Sateesh; Tkachenko, Boryslav A.; Fregonese, Carlo; Wibbeling, Birgit; Schreiner, Peter R.; Ravoo, Bart Jan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 4524 - 4530
• a: 8.9831 ± 0.0001 Å
• b: 11.8982 ± 0.0001 Å
• c: 13.1146 ± 0.0001 Å
• α: 106.512 ± 0.001°
• β: 109.88 ± 0.001°
• γ: 101.331 ± 0.001°
• Cell volume: 1195.17 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No