Information card for entry 7154129

Structure parameters

• Chemical name: Anti-HH photodimer of (R)-N-(1-phenylethyl)-2-chromonecarboxamide
• Formula: C36 H30 N2 O6
• Calculated formula: C36 H30 N2 O6
• SMILES: [C@@]12([C@@H](C(=O)c3ccccc3O2)[C@H]2[C@]1(C(=O)N[C@H](C)c1ccccc1)Oc1c(C2=O)cccc1)C(=O)N[C@H](C)c1ccccc1
• 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: 9.7337 ± 0.001 Å
• b: 13.9495 ± 0.0014 Å
• c: 22.104 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3001.3 ± 0.5 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: 0.0587
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No