Information card for entry 4120781

Structure parameters

• Formula: C13 H17 N O4
• Calculated formula: C13 H17 N O4
• SMILES: O(C(=O)[C@@]1([C@@H]([C@H]2CCCC[C@@H]12)C(=O)OC)C#N)C.O(C(=O)[C@]1([C@H]([C@@H]2CCCC[C@H]12)C(=O)OC)C#N)C
• Title of publication: Stress-Responsive Polymers Containing Cyclobutane Core Mechanophores: Reactivity and Mechanistic Insights
• Authors of publication: Zachary S. Kean; Zhenbin Niu; Gihan B. Hewage; Arnold L. Rheingold; Stephen L. Craig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13598 - 13604
• a: 8.8907 ± 0.00011 Å
• b: 12.16463 ± 0.00014 Å
• c: 12.12008 ± 0.00014 Å
• α: 90°
• β: 93.0379 ± 0.001°
• γ: 90°
• Cell volume: 1308.97 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0381
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No