Crystal structure determination of 2-oxo-3-benzoyloxazolo[3,Z-a]pyridine from X-ray powder data

被引：11
|
作者：
Zhukov, SG [1 ]
Babaev, EV
Chernyshev, VV
Rybakov, VB
Sonneveld, EJ
Schenk, H
机构：
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia
[2] Univ Amsterdam, Crystallog Lab, NL-1018 WV Amsterdam, Netherlands
来源：
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2000年 / 215卷 / 05期
关键词：
D O I：
10.1524/zkri.2000.215.5.306
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The crystal structure of the mesoionic compound 2-oxo-3-benzoyloxazolo[3,2-a]pyridine (C14H9NO3) has been determined from X-ray powder data using the grid search procedure. The crystal symmetry is orthorhombic (space group Pna2(1), a = 7.940(1) Angstrom, b = 24.562(3) Angstrom, c = 5.402(1) Angstrom). The results of Rietveld refinement (R-wp = 11.9%; R-exp = 3.7%) with gradually relaxed bond restrains show that the delocalization of positive charge does not involve the entire pyridine fragment and occurs along the triad N-C-O, whereas the negative charge is localized on the carbon atom.
引用
收藏
页码：306 / 308
页数：3
相关论文
共 50 条
  • [31] Decafluoroquarterphenyl - crystal and molecular structure solved from X-ray powder data
    Smrcok, L
    Koppelhuber-Bitschnau, B
    Shankland, K
    David, WIF
    Tunega, D
    Resel, R
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2001, 216 (01): : 63 - 66
  • [32] A method for the direct determination of crystal structure from X-ray data
    Avrami, M
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1939, 100 (05): : 381 - 393
  • [33] Acknowledgment: Direct Determination of Crystal structure from X-Ray Data
    Avrami, M
    PHYSICAL REVIEW, 1938, 54 (12): : 1114 - 1114
  • [34] X-ray Powder Diffraction Data and Crystal Structure of NiSbY
    曾令民
    李均钦
    张丽萍
    庄应烘
    郝建民
    RARE METALS, 1996, (01) : 67 - 70
  • [35] Crystal structure and X-ray powder diffraction data for ruxolitinib
    Dai, Chunguang
    Pan, Yuanjiang
    Hu, Xiurong
    POWDER DIFFRACTION, 2023, 38 (01) : 69 - 73
  • [36] Crystal-GA: A program for crystal structure determination via X-ray powder diffraction data
    Arman, Hadi
    Padgett, Clifford W.
    Pennington, William T.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [37] Crystal structure of Nd2BaCu3O7.3 determined from X-ray and neutron powder diffraction data
    Petrykin, VV
    Berastegui, P
    Kakihana, M
    CHEMISTRY OF MATERIALS, 1999, 11 (12) : 3445 - 3451
  • [38] Structure determination from X-ray powder diffraction data at low resolution
    Xu, H.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2014, 70 : C143 - C143
  • [39] Structure Determination of Molecular Solids from Powder X-ray Diffraction Data
    Harris, K.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2014, 70 : C1557 - C1557
  • [40] The X-ray powder diffraction data and crystal structure of Al2Cu3Dy ternary compound
    Li, D. G.
    Liang, L. Q.
    Liu, S. H.
    Qin, M.
    He, B.
    Qin, C. S.
    Li, C. B.
    Huang, Y. Z.
    Zeng, L. M.
    ADVANCES IN ENGINEERING MATERIALS AND APPLIED MECHANICS, 2016, : 543 - 546
12345