#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:03:29 +0200 (vie 13 de oct de 2017) $
#$Revision: 201974 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/21/2212141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212141
loop_
_publ_author_name
'Shen, Yu-Dong'
'Wang, Yu'
'Xiao, Zhi-Li'
'Lei, Hong-Tao'
'Sun, Yuan-Ming'
_publ_section_title
;
 (Z)-3-(2-Oxo-1,3-oxazolidin-3-ylcarbonyl)prop-2-enoic acid
;
_journal_coeditor_code           DN2112
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o710
_journal_page_last               o711
_journal_paper_doi               10.1107/S1600536807001377
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H7 N O5'
_chemical_formula_moiety         'C7 H7 N O5'
_chemical_formula_sum            'C7 H7 N O5'
_chemical_formula_weight         185.14
_chemical_name_systematic
;
(Z)-4-(2-Oxo-1,3-oxazolidin-3-ylcarbonyl)prop-2-enoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.128(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4248(16)
_cell_length_b                   5.0585(9)
_cell_length_c                   18.060(3)
_cell_measurement_reflns_used    4303
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.26
_cell_volume                     769.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4303
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0618P)²+0.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                1325
_reflns_number_total             1679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212141
_cod_database_fobs_code          2212141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.90111(13) 0.4439(2) 0.26552(6) 0.0274(3) Uani d . 1
O O2 0.98177(13) 0.3142(2) 0.37801(6) 0.0312(3) Uani d . 1
O O3 0.63174(13) -0.2561(2) 0.34184(6) 0.0328(3) Uani d . 1
O O4 0.65093(14) 0.3475(2) 0.55956(6) 0.0313(3) Uani d . 1
H H4 0.5764 0.4519 0.5589 0.047 Uiso calc R 1
O O5 0.56083(13) 0.2567(2) 0.44481(6) 0.0277(3) Uani d . 1
N N1 0.77961(14) 0.0962(2) 0.31313(6) 0.0212(3) Uani d . 1
C C1 0.7940(2) 0.3500(3) 0.20755(9) 0.0309(4) Uani d . 1
H H1A 0.8532 0.2883 0.1654 0.037 Uiso calc R 1
H H1B 0.7231 0.4903 0.1912 0.037 Uiso calc R 1
C C2 0.7015(2) 0.1261(3) 0.24105(9) 0.0323(4) Uani d . 1
H H2A 0.5904 0.1719 0.2459 0.039 Uiso calc R 1
H H2B 0.7098 -0.0339 0.2118 0.039 Uiso calc R 1
C C3 0.89582(17) 0.2859(3) 0.32499(8) 0.0224(3) Uani d . 1
C C4 0.73216(17) -0.0978(3) 0.36154(8) 0.0229(3) Uani d . 1
C C5 0.81197(18) -0.1235(3) 0.43577(9) 0.0251(3) Uani d . 1
H H5 0.8977 -0.2390 0.4394 0.030 Uiso calc R 1
C C6 0.77215(17) 0.0025(3) 0.49670(8) 0.0245(3) Uani d . 1
H H6 0.8226 -0.0437 0.5411 0.029 Uiso calc R 1
C C7 0.65092(17) 0.2137(3) 0.49747(8) 0.0222(3) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0306(6) 0.0239(5) 0.0278(6) -0.0050(5) 0.0022(4) 0.0024(4)
O2 0.0298(6) 0.0310(6) 0.0327(6) -0.0071(5) -0.0060(5) -0.0001(5)
O3 0.0299(6) 0.0322(6) 0.0362(7) -0.0111(5) -0.0010(5) 0.0022(5)
O4 0.0324(7) 0.0340(6) 0.0274(6) 0.0098(5) -0.0041(5) -0.0057(5)
O5 0.0284(6) 0.0296(6) 0.0249(6) 0.0068(5) -0.0026(4) 0.0009(5)
N1 0.0196(6) 0.0233(6) 0.0206(6) -0.0011(5) 0.0000(5) -0.0001(5)
C1 0.0350(9) 0.0310(8) 0.0264(8) -0.0021(7) -0.0035(7) 0.0039(7)
C2 0.0363(9) 0.0334(9) 0.0270(8) -0.0063(7) -0.0080(7) 0.0044(7)
C3 0.0209(7) 0.0203(7) 0.0261(8) 0.0011(6) 0.0027(6) -0.0014(6)
C4 0.0195(7) 0.0217(7) 0.0277(8) 0.0017(6) 0.0036(6) -0.0018(6)
C5 0.0215(7) 0.0243(7) 0.0295(8) 0.0034(6) 0.0011(6) 0.0039(6)
C6 0.0226(8) 0.0268(8) 0.0240(8) 0.0018(6) 0.0002(6) 0.0047(6)
C7 0.0216(8) 0.0226(7) 0.0226(7) -0.0019(6) 0.0027(6) 0.0033(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 O1 C1 110.70(12)
C7 O4 H4 109.5
C4 N1 C3 127.46(12)
C4 N1 C2 120.64(12)
C3 N1 C2 111.86(12)
O1 C1 C2 106.01(12)
O1 C1 H1A 110.5
C2 C1 H1A 110.5
O1 C1 H1B 110.5
C2 C1 H1B 110.5
H1A C1 H1B 108.7
N1 C2 C1 102.04(12)
N1 C2 H2A 111.4
C1 C2 H2A 111.4
N1 C2 H2B 111.4
C1 C2 H2B 111.4
H2A C2 H2B 109.2
O2 C3 O1 122.69(14)
O2 C3 N1 128.41(14)
O1 C3 N1 108.90(12)
O3 C4 N1 119.54(14)
O3 C4 C5 120.32(14)
N1 C4 C5 120.01(13)
C6 C5 C4 126.05(14)
C6 C5 H5 117.0
C4 C5 H5 117.0
C5 C6 C7 122.93(14)
C5 C6 H6 118.5
C7 C6 H6 118.5
O5 C7 O4 124.26(14)
O5 C7 C6 122.60(13)
O4 C7 C6 113.14(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C3 1.3404(18)
O1 C1 1.4486(19)
O2 C3 1.1976(18)
O3 C4 1.2130(18)
O4 C7 1.3099(18)
O4 H4 0.8200
O5 C7 1.2244(17)
N1 C4 1.3786(19)
N1 C3 1.3846(19)
N1 C2 1.4551(18)
C1 C2 1.509(2)
C1 H1A 0.9700
C1 H1B 0.9700
C2 H2A 0.9700
C2 H2B 0.9700
C4 C5 1.494(2)
C5 C6 1.321(2)
C5 H5 0.9300
C6 C7 1.478(2)
C6 H6 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4 O5 3_666 0.82 1.87 2.6817(16) 168.1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655155
