Information card for entry 7216926

Structure parameters

• Formula: C13 H24 Cl N O2
• Calculated formula: C13 H24 Cl N O2
• SMILES: [Cl-].OC1(O)[N+]2(C)C[C@@]3(CC1(C)C[C@](C3)(C)C2)C
• Title of publication: Synthesis, structure and reactions of the most twisted amide
• Authors of publication: Kirby, Anthony J.; Komarov, Igor V.; Feeder, Neil
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 522
• a: 12.527 ± 0.008 Å
• b: 14.498 ± 0.004 Å
• c: 7.796 ± 0.002 Å
• α: 90.05 ± 0.02°
• β: 90.45 ± 0.04°
• γ: 86.77 ± 0.04°
• Cell volume: 1413.6 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2124
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections: 0.2531
• Weighted residual factors for significantly intense reflections: 0.1663
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.209
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No