Information card for entry 1549592

Structure parameters

• Common name: Methyl (S)-(1-(3-bromophenyl)-2-hydroxy-1-(5-methoxyfuran-2-yl)ethyl)carbamate
• Formula: C15 H16 Br N O5
• Calculated formula: C15 H16 Br N O5
• SMILES: Brc1cc([C@@](NC(=O)OC)(c2oc(cc2)OC)CO)ccc1
• 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: 5.8577 ± 0.0016 Å
• b: 14.389 ± 0.004 Å
• c: 9.621 ± 0.003 Å
• α: 90°
• β: 94.654 ± 0.006°
• γ: 90°
• Cell volume: 808.2 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No