#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010231.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_2010231
loop_
_publ_author_name
'Stomberg, R.'
'Ibrahim, W.'
'Li, S.'
'Lundquist, K.'
'Westermark, U.'
_publ_section_title
;
 (Z)-2-(2-Methoxyphenoxy)-3-(4-methoxyphenyl)propenoic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2019
_journal_page_last               2022
_journal_paper_doi               10.1107/S010827019400329X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C17 H16 O5'
_chemical_formula_sum            'C17 H16 O5'
_chemical_formula_weight         300.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                105.64(2)
_cell_angle_beta                 102.10(2)
_cell_angle_gamma                113.63(2)
_cell_formula_units_Z            2
_cell_length_a                   10.113(2)
_cell_length_b                   10.546(2)
_cell_length_c                   8.6180(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      21.6
_cell_volume                     756.5(3)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2401
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        '-2.3, -1.3, -6.8'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1692
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.03(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1802
_reflns_number_total             2253
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1137.cif
_cod_data_source_block           ab1137a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + 0.03(F~o~)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~) +
0.03(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .3714(2) .2439(2) .2784(3)
C(2) .2291(3) .1849(3) .1515(3)
C(3) .2019(3) .1157(3) -.0206(3)
C(4) .3183(3) .1059(3) -.0699(3)
C(5) .4617(3) .1644(3) .0525(3)
C(6) .4874(3) .2321(3) .2235(3)
C(7) .1651(5) -.0085(6) -.3708(5)
C(8) .3868(3) .3062(3) .4589(3)
C(9) .5102(2) .3696(3) .6040(3)
C(10) .5051(3) .4253(2) .7769(3)
C(11) .7314(2) .3408(3) .6759(3)
C(12) .8905(3) .4153(3) .7308(3)
C(13) .9705(5) .3547(7) .8109(4)
C(14) .8920(8) .2248(7) .8324(6)
C(15) .7380(6) .1518(5) .7757(5)
C(16) .6552(4) .2076(3) .6966(4)
C(17) 1.1185(4) .6140(7) .7380(8)
O(1) .3047(2) .0398(2) -.2371(2)
O(2) .6561(2) .4038(2) .5987(2)
O(3) .3691(2) .3968(2) .7814(2)
O(4) .6242(2) .4933(2) .9065(2)
O(5) .9545(2) .5438(2) .7033(3)
H(C2) .151(3) .196(3) .190(3)
H(C3) .102(3) .077(3) -.100(3)
H(C5) .542(3) .157(3) .014(4)
H(C6) .583(3) .271(3) .302(3)
H1(C7) .187(4) -.046(4) -.480(5)
H2(C7) .086(4) -.091(3) -.360(4)
H3(C7) .127(6) .055(6) -.367(7)
H(C8) .296(3) .301(2) .475(3)
H(C13) 1.073(4) .416(4) .838(5)
H(C14) .942(5) .175(5) .889(6)
H(C15) .684(5) .053(5) .794(5)
H(C16) .541(4) .158(3) .656(4)
H1(C17) 1.141(5) .538(5) .663(6)
H2(C17) 1.133(6) .698(6) .698(7)
H3(C17) 1.162(5) .644(5) .847(6)
H(O3) .380(3) .448(4) .908(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(8) 118.2(2) yes
C(6) C(1) C(8) 125.0(2) yes
C(3) C(4) O(1) 124.8(2) yes
C(5) C(4) O(1) 115.3(2) yes
C(1) C(8) C(9) 129.9(2) yes
C(8) C(9) C(10) 123.0(2) yes
C(8) C(9) O(2) 121.2(2) yes
C(10) C(9) O(2) 115.3(2) yes
C(9) C(10) O(3) 115.3(2) yes
C(9) C(10) O(4) 120.8(2) yes
O(3) C(10) O(4) 123.9(2) yes
C(12) C(11) O(2) 116.6(2) yes
C(16) C(11) O(2) 123.4(2) yes
C(11) C(12) O(5) 115.7(2) yes
C(13) C(12) O(5) 126.3(3) yes
C(4) O(1) C(7) 118.1(3) yes
C(9) O(2) C(11) 117.0(2) yes
C(12) O(5) C(17) 117.1(4) yes
C(2) C(1) C(6) 116.7(2) no
C(1) C(2) C(3) 122.0(2) no
C(2) C(3) C(4) 119.8(2) no
C(3) C(4) C(5) 119.9(2) no
C(4) C(5) C(6) 120.0(2) no
C(1) C(6) C(5) 121.7(2) no
C(12) C(11) C(16) 120.0(2) no
C(11) C(12) C(13) 118.0(3) no
C(12) C(13) C(14) 120.5(4) no
C(13) C(14) C(15) 121.0(4) no
C(14) C(15) C(16) 120.2(4) no
C(11) C(16) C(15) 120.2(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(8) . . 1.463(3) yes
C(4) O(1) . . 1.370(3) yes
C(7) O(1) . . 1.417(4) yes
C(8) C(9) . . 1.339(3) yes
C(9) C(10) . . 1.467(3) yes
C(9) O(2) . . 1.386(3) yes
C(10) O(3) . . 1.297(3) yes
C(10) O(4) . . 1.234(3) yes
C(11) O(2) . . 1.377(3) yes
C(12) O(5) . . 1.359(3) yes
C(17) O(5) . . 1.441(4) yes
C(1) C(2) . . 1.382(3) no
C(1) C(6) . . 1.391(3) no
C(2) C(3) . . 1376(4) no
C(3) C(4) . . 1.364(4) no
C(4) C(5) . . 1.373(3) no
C(11) C(12) . . 1.378(3) no
C(11) C(16) . . 1.386(4) no
C(12) C(13) . . 1.399(5) no
C(13) C(14) . . 1.367(6) no
C(14) C(15) . . 1.332(6) no
C(15) C(16) . . 1.373(4) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(1) C(8) C(9) C(10) -179.2(2) yes
C(1) C(8) C(9) O(2) 9.0(4) yes
C(2) C(1) C(8) C(9) -179.7(3) yes
C(2) C(1) C(8) H(C8) .0(10) yes
C(2) C(3) C(4) O(1) 180.0(2) yes
C(3) C(4) O(1) C(7) 6.9(5) yes
C(8) C(9) C(10) O(3) 6.0(3) yes
C(8) C(9) C(10) O(4) -174.4(2) yes
C(8) C(9) O(2) C(11) -122.9(2) yes
C(9) C(10) O(3) H(O3) -175(2) yes
C(9) O(2) C(11) C(12) -155.5(2) yes
C(10) C(9) O(2) C(11) 64.8(3) yes
C(11) C(12) O(5) C(17) -172.1(3) yes
C(13) C(12) O(5) C(17) 9.1(5) yes
O(2) C(9) C(8) H(C8) -171.0(10) yes
O(2) C(9) C(10) O(3) 178.2(2) yes
O(2) C(9) C(10) O(4) -2.2(3) yes
O(4) C(10) O(3) H(O3) 5(2) yes
