Information card for entry 7101855

Structure parameters

• Common name: (S)-2b
• Chemical name: (S)-2b
• Formula: C34 H30 N2 O4
• Calculated formula: C34 H30 N2 O4
• SMILES: [C@@]12(C(=C[C@H](c3ccccc13)C1(C#N)c3c(C2c2ccccc12)cccc3)OCC)C(=O)N1CCC[C@H]1C(=O)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: 10.1974 ± 0.0005 Å
• b: 12.5011 ± 0.0006 Å
• c: 21.8192 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2781.5 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0678
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No