Information card for entry 7101853

Structure parameters

• Common name: (S,aR)-1a
• Chemical name: (S,aR)-1a
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: c1(c(c2ccccc2cc1)C(=O)N1[C@@H](CCC1)C(=O)OC)OC
• Title of publication: Diastereoselective photocycloaddition using memory effect of molecular chirality controlled by crystallization.
• Authors of publication: Sakamoto, Masami; Unosawa, Atsushi; Kobaru, Shuichiro; Hasegawa, Yasuhiro; Mino, Takashi; Kasashima, Yoshio; Fujita, Tsutomu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 16
• Pages of publication: 1632 - 1634
• a: 11.0267 ± 0.0017 Å
• b: 6.9804 ± 0.0011 Å
• c: 11.2114 ± 0.0017 Å
• α: 90°
• β: 116.392 ± 0.002°
• γ: 90°
• Cell volume: 773 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0391
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No