Information card for entry 2015331

Structure parameters

• Common name: N-(o-Carboxybenzoyl)-L-leucine methyl ester
• Chemical name: 2-{[(1S)-1-(methoxycarbonyl)-3-methylbutyl]aminocarbonyl}benzoic acid
• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: O=C(N[C@H](C(=O)OC)CC(C)C)c1c(cccc1)C(=O)O
• Title of publication: <i>N</i>-(2-Carboxybenzoyl)-<small>L</small>-leucine methyl ester
• Authors of publication: Onofrio, Alvaro B.; Jäger, Eliezer; Brandão, Tiago A. S.; Bortoluzzi, Adailton J.; Nome, Faruk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o237 - o239
• a: 11.735 ± 0.003 Å
• b: 9.263 ± 0.003 Å
• c: 15.34 ± 0.002 Å
• α: 90°
• β: 106.18 ± 0.03°
• γ: 90°
• Cell volume: 1601.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes