Information card for entry 8000175

Structure parameters

• Formula: C44 H50 N2 O6 S2
• Calculated formula: C44 H50 N2 O6 S2
• SMILES: S1(=O)(=O)N([C@H]2[C@]3(C(C)([C@H](CC3)C2)C)C1)C(=O)c1cc2cc(C(=O)N3S(=O)(=O)C[C@@]45C([C@@H](C[C@@H]34)CC5)(C)C)c3c(c2c2c(cccc12)CC)c(CC)ccc3
• Title of publication: Synthesis and Structure of Optically Active 1,12-Diethyl- and 1,12-Diisopropylbenzo[c]phenanthrenes: An Isopropyl Group Can Be Smaller than a Methyl Group
• Authors of publication: Sugiura, Hiroki; Sakai, Daisuke; Otani, Harunori; Teranishi, Kazuhiro; Takahira, Yusuke; Amemiya, Ryo; Yamaguchi, Masahiko
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 72
• a: 12.179 ± 0.012 Å
• b: 14.775 ± 0.01 Å
• c: 12.01 ± 0.012 Å
• α: 90°
• β: 117.22 ± 0.03°
• γ: 90°
• Cell volume: 1922 ± 3 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No