Information card for entry 4037535

Structure parameters

• Formula: C15 H27 N O3
• Calculated formula: C15 H27 N O3
• SMILES: O=C(NCC(=O)OCC)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: Stereochemistry of the Menthyl Grignard Reagent: Generation, Composition, Dynamics, and Reactions with Electrophiles.
• Authors of publication: Koller, Sebastian; Gatzka, Julia; Wong, Kit Ming; Altmann, Philipp J.; Pöthig, Alexander; Hintermann, Lukas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15009 - 15028
• a: 14.4289 ± 0.0012 Å
• b: 9.7749 ± 0.0009 Å
• c: 35.171 ± 0.003 Å
• α: 90°
• β: 99.897 ± 0.004°
• γ: 90°
• Cell volume: 4886.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No