X-ray powder diffraction data for (S)-methyl-2-hexanamido-3-(4-hydroxyphenyl)propanoate, C16H23NO4

被引:0
作者
Wang, Qing [1 ]
Chen, Xiaolin [1 ]
Suo, Zili [2 ]
机构
[1] Yangzhou Univ, Sch Chem & Chem Engn, Yangzhou 225002, Jiangsu, Peoples R China
[2] Sichuan Univ, Sch Chem Engn, Chengdu 610065, Sichuan, Peoples R China
关键词
tyrosine derivative; X-ray powder diffraction; crystal structure; CRYSTAL-STRUCTURE; RELIABILITY; CRITERION; PATTERNS;
D O I
10.1017/S088571561800074X
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
X-ray powder diffraction data for (S)-methyl-2-hexanamido-3-(4-hydroxyphenyl)propanoate, C16H23NO4, are reported [a = 17.795(4) angstrom, b = 15.101(1) angstrom, c= 12.746(3) angstrom. unit-cell volume V= 3425.51 angstrom(3), Z = 8, and space group P2(1)2(1)2(1)]. All measured lines were indexed and are consistent with the P2(1)2(1)2(1) space group. No detectable impurities were observed. The single crystallographic data of the compound are also reported [a = 12.5998(3) angstrom, b= 17.6856(5) angstrom, c= 14.6711(5) angstrom, unit-cell volume V= 3269.25(16) angstrom(3), Z= 8, and space group P2(1)2(1)2(1)]. Because of the single-crystal diffraction data were measured at low temperature (110 K), the cell parameters, volume, and calculated density of single-crystal experiment have slight differences with powder diffraction results. (C) 2018 International Centre for Diffraction Data.
引用
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页码:306 / 309
页数:4
相关论文
共 11 条
[1]  
Azzam RA, 2017, ACTA CRYSTALLOGR E, V73, P1820, DOI 10.1107/S2056989017015778
[2]   INDEXING OF POWDER DIFFRACTION PATTERNS FOR LOW-SYMMETRY LATTICES BY THE SUCCESSIVE DICHOTOMY METHOD [J].
BOULTIF, A ;
LOUER, D .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1991, 24 (pt 6) :987-993
[3]  
Commo S., 2014, WO Pat, Patent No. 2014177406
[4]   A SIMPLIFIED CRITERION FOR RELIABILITY OF A POWDER PATTERN INDEXING [J].
DEWOLFF, PM .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1968, 1 :108-+
[5]   OLEX2: a complete structure solution, refinement and analysis program [J].
Dolomanov, Oleg V. ;
Bourhis, Luc J. ;
Gildea, Richard J. ;
Howard, Judith A. K. ;
Puschmann, Horst .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2009, 42 :339-341
[6]   Sphingosine kinase 1 activation enhances epidermal innate immunity through sphingosine-1-phosphate stimulation of cathelicidin production [J].
Jeong, Se Kyoo ;
Kim, Young Il ;
Shin, Kyong-Oh ;
Kim, Bong-Woo ;
Lee, Sin Hee ;
Jeon, Jeong Eun ;
Kim, Hyun Jong ;
Lee, Yong-Moon ;
Mauro, Theodora M. ;
Elias, Peter M. ;
Uchida, Yoshikazu ;
Park, Kyungho .
JOURNAL OF DERMATOLOGICAL SCIENCE, 2015, 79 (03) :229-234
[7]  
Park B. D., 2012, WO Pat, Patent No. 2012026639
[8]  
Park H, 2017, ACTA CRYSTALLOGR E, V73, P1472, DOI 10.1107/S205698901701310X
[9]   UNIT-CELL REFINEMENT FROM POWDER DIFFRACTION SCANS [J].
PAWLEY, GS .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1981, 14 (DEC) :357-361
[10]   A short history of SHELX [J].
Sheldrick, George M. .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2008, 64 :112-122