Information card for entry 7152346

Structure parameters

• Formula: C23 H28 N2 O6
• Calculated formula: C23 H28 N2 O6
• SMILES: O=C(NCC(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC)C12CC3CC(CC(C1)C3)C2
• 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: 9.7862 ± 0.0003 Å
• b: 11.6935 ± 0.0004 Å
• c: 18.199 ± 0.0009 Å
• α: 90°
• β: 97.545 ± 0.001°
• γ: 90°
• Cell volume: 2064.57 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No