Information card for entry 7102103

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: c1(c(ccc2ccccc12)OC)C(=O)N1CCCC1
• Title of publication: An asymmetric SNAr reaction using the molecular chirality in a crystal
• Authors of publication: Sakamoto, Masami; Unosawa, Atsushi; Kobaru, Shuichiro; Fujita, Kazuyuki; Mino, Takashi; Fujita, Tsutomu
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3586 - 3588
• a: 7.6281 ± 0.0015 Å
• b: 11.856 ± 0.002 Å
• c: 14.408 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No