Information card for entry 1549591

Structure parameters

• Common name: ethyl (R)-6-methoxy-2-oxo-4-(1-tosyl-1H-indol-2-yl)-3,4-dihydro-2H-naphtho[2,1-e][1,3]oxazine-4-carboxylate
• Formula: C32 H27 Cl3 N2 O7 S
• Calculated formula: C32 H27 Cl3 N2 O7 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)n1c2c(cc1[C@@]1(NC(=O)Oc3c1cc(c1ccccc31)OC)C(=O)OCC)cccc2.ClC(Cl)Cl
• Title of publication: Enantioselective aza-Friedel-Crafts reaction of furan with α-ketimino esters induced by a conjugated double hydrogen bond network of chiral bis(phosphoric acid) catalysts.
• Authors of publication: Hatano, Manabu; Okamoto, Haruka; Kawakami, Taro; Toh, Kohei; Nakatsuji, Hidefumi; Sakakura, Akira; Ishihara, Kazuaki
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6361 - 6367
• a: 10.664 ± 0.003 Å
• b: 10.372 ± 0.002 Å
• c: 14.789 ± 0.004 Å
• α: 90°
• β: 104.778 ± 0.006°
• γ: 90°
• Cell volume: 1581.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No