Information card for entry 2021996

Structure parameters

• Common name: N-fluorenyl-methylen-xycarbonyl-O-tert-butyl-N-methyl-tyrosine; Fmoc-N-Me-Tyr(t-Bu)-OH
• Chemical name: 2-{[(9<i>H</i>-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-{4-[(2-hydroxypropan-2-yl)oxy]phenyl}propanoic acid
• Formula: C29 H31 N O5
• Calculated formula: C29 H31 N O5
• SMILES: N(C(=O)OCC1c2c(c3c1cccc3)cccc2)([C@H](C(=O)O)Cc1ccc(OC(C)(C)C)cc1)C
• Title of publication: Synthesis, experimental and <i>in silico</i> studies of <i>N</i>-fluorenylmethoxycarbonyl-<i>O</i>-<i>tert</i>-butyl-<i>N</i>-methyltyrosine, coupled with CSD data: a survey of interactions in the crystal structures of Fmoc‒amino acids
• Authors of publication: Bojarska, Joanna; Remko, Milan; Madura, Izabela D.; Kaczmarek, Krzysztof; Zabrocki, Janusz; Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 6.4917 ± 0.0003 Å
• b: 17.5357 ± 0.0007 Å
• c: 22.2418 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2531.93 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0338
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes