Information card for entry 4033291

Structure parameters

• Formula: C23.5 H32 Cl1.5 N2 O6
• Calculated formula: C23.5 H32 Cl1.5 N2 O6
• SMILES: O=C(N1[C@H](c2ccccc2)COC1=O)[C@@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H]1OC(C)(C)C.ClC(Cl)Cl
• Title of publication: A Photochemical Route to 3- and 4-Hydroxy Derivatives of 2-Aminocyclobutane-1-carboxylic Acid with an all-cis Geometry.
• Authors of publication: Chang, Zong; Boyaud, France; Guillot, Régis; Boddaert, Thomas; Aitken, David J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.2216 ± 0.0005 Å
• b: 19.0596 ± 0.0008 Å
• c: 14.1017 ± 0.0006 Å
• α: 90°
• β: 111.156 ± 0.002°
• γ: 90°
• Cell volume: 2562.1 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2164
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No