Information card for entry 7131826

Structure parameters

• Formula: C11 H19 N O3
• Calculated formula: C11 H19 N O3
• SMILES: [C@@H]1([C@@H]([C@@H](C)O)O1)C(=O)NC1CCCCC1.[C@H]1([C@H]([C@H](C)O)O1)C(=O)NC1CCCCC1
• Title of publication: Unusual selectivity in the ring-opening of γ-valerolactone oxide by amines.
• Authors of publication: Mazloomi, Zahra; Kallmeier, Fabian; Kirchhecker, Sarah; Stadler, Bernhard M.; Pandey, Swechchha; Schünemann, Claas; Spannenberg, Anke; Hering-Junghans, Christian; Tin, Sergey; de Vries, Johannes G.; Baráth, Eszter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 54
• Pages of publication: 8444 - 8447
• a: 11.3947 ± 0.0002 Å
• b: 8.8485 ± 0.0002 Å
• c: 12.0913 ± 0.0002 Å
• α: 90°
• β: 107.819 ± 0.0007°
• γ: 90°
• Cell volume: 1160.63 ± 0.04 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No