Information card for entry 7154131

Structure parameters

• Chemical name: Anti-HH photodimer of (S)-N-(1-methoxycarbonylethyl)-2-chromonecarboxamide
• Formula: C28 H26 N2 O10
• Calculated formula: C28 H26 N2 O10
• SMILES: [C@]12([C@H](C(=O)c3c(cccc3)O2)[C@H]2C(=O)c3ccccc3O[C@@]12C(=O)N[C@@H](C)C(=O)OC)C(=O)N[C@@H](C)C(=O)OC
• Title of publication: Diastereoselective photodimerization reactions of chromone-2-carboxamides to construct a C2-chiral scaffold.
• Authors of publication: Yagishita, Fumitoshi; Baba, Nozomi; Ueda, Yuki; Katabira, Satoshi; Kasashima, Yoshio; Mino, Takashi; Sakamoto, Masami
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 47
• Pages of publication: 9644 - 9649
• a: 8.021 ± 0.003 Å
• b: 15.273 ± 0.005 Å
• c: 21.484 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2631.9 ± 1.6 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: 0.0761
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No