#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003865.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_2003865
loop_
_publ_author_name
'Ala, P.'
'Yang, D. S. C.'
_publ_section_title
;
 6-[1-(4-Ethoxyphenyl)ethyl]-5-methoxy-1,3-benzodioxole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1917
_journal_page_last               1919
_journal_paper_doi               10.1107/S0108270195003647
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'National Cancer Institute, NSC 353648'
_chemical_formula_sum            'C18 H20 O4'
_chemical_formula_weight         300.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.60(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.662(5)
_cell_length_b                   7.671(1)
_cell_length_c                   18.443(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.7
_cell_measurement_theta_min      25.05
_cell_volume                     3161.2(8)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2644
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       0.14012E-5
_refine_ls_extinction_method     'MITHRIL (Gilmore, 1984)'
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1416
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4Fₒ²/σ²(Fₒ²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1416
_reflns_number_total             2567
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            bk1028.cif
_cod_data_source_block           bk1028a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(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=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3161.2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003865
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O(1) .1101(1) .7891(4) .1109(2) 5.6(2)
O(2) .1668(2) .8318(4) .0189(2) 6.3(2)
O(3) .0442(1) .2172(3) .0148(2) 4.4(1)
O(4) .3273(1) .2573(3) -.2084(1) 4.2(1)
C(1) .1536(2) .8982(6) .0858(3) 5.7(2)
C(2) .1394(2) .6703(5) .0108(2) 3.9(2)
C(3) .1062(2) .6454(5) .0654(2) 3.8(2)
C(4) .0736(2) .4981(6) .0706(2) 3.8(2)
C(5) .0748(2) .3724(5) .0156(2) 3.4(2)
C(6) .1414(2) .5468(5) -.0423(2) 3.9(2)
C(7) .1080(2) .3943(5) -.0407(2) 3.4(2)
C(8) .0110(2) .1844(6) .0718(2) 5.5(2)
C(9) .1066(2) .2547(5) -.0998(2) 3.6(2)
C(10) .0488(2) .2742(6) -.1563(2) 5.0(2)
C(11) .1634(2) .2555(5) -.1335(2) 3.4(2)
C(12) .1674(2) .3262(6) -.2012(2) 4.1(2)
C(13) .2210(2) .3295(5) -.2288(2) 3.9(2)
C(14) .2716(2) .2596(5) -.1880(2) 3.2(2)
C(15) .2687(2) .1851(5) -.1198(2) 3.6(2)
C(16) .2154(2) .1824(5) -.0940(2) 3.5(2)
C(17) .3325(2) .3268(6) -.2782(2) 4.8(2)
C(18) .3970(2) .3162(7) -.2870(3) 6.1(2)
H(1) .1394 1.0184 .0801 6.6
H(2) .1905 .9041 .1219 6.6
H(3) .0502 .4802 .1108 4.5
H(4) .1653 .5638 -.0808 4.5
H(5) -.0196 .2715 .0729 6.3
H(6) -.0088 .0731 .0654 6.3
H(7) .0361 .1843 .1190 6.3
H(8) .1048 .1411 -.0750 4.3
H(9) .0478 .3860 -.1795 6.0
H(10) .0456 .1864 -.1935 6.0
H(11) .0135 .2658 -.1332 6.0
H(12) .1312 .3729 -.2308 4.9
H(13) .2234 .3803 -.2759 4.4
H(14) .3052 .1346 -.0917 4.2
H(15) .2135 .1270 -.0472 4.2
H(16) .3081 .2619 -.3164 5.9
H(17) .3186 .4460 -.2819 5.9
H(18) .4108 .1987 -.2821 6.8
H(19) .4036 .3617 -.3326 6.8
H(20) .4213 .3835 -.2481 6.8
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(1) O(1) C(3) 104.5(3) yes
C(1) O(2) C(2) 105.1(3) yes
C(5) O(3) C(8) 118.3(3) yes
C(14) O(4) C(17) 117.6(3) yes
O(1) C(1) O(2) 109.3(3) yes
O(2) C(2) C(3) 109.8(4) yes
O(2) C(2) C(6) 129.1(4) yes
C(3) C(2) C(6) 121.1(4) yes
O(1) C(3) C(2) 110.4(4) yes
O(1) C(3) C(4) 127.0(4) yes
C(2) C(3) C(4) 122.7(4) yes
C(3) C(4) C(5) 116.4(3) yes
O(3) C(5) C(4) 122.2(3) yes
O(3) C(5) C(7) 115.5(3) yes
C(4) C(5) C(7) 122.3(4) yes
C(2) C(6) C(7) 119.0(3) yes
C(5) C(7) C(6) 118.6(4) yes
C(5) C(7) C(9) 120.0(4) yes
C(6) C(7) C(9) 121.4(3) yes
C(7) C(9) C(10) 109.2(3) yes
C(7) C(9) C(11) 111.8(3) yes
C(10) C(9) C(11) 114.0(3) yes
C(9) C(11) C(12) 124.1(4) yes
C(9) C(11) C(16) 118.9(3) yes
C(12) C(11) C(16) 117.0(3) yes
C(11) C(12) C(13) 122.1(4) yes
C(12) C(13) C(14) 119.5(3) yes
O(4) C(14) C(13) 125.1(3) yes
O(4) C(14) C(15) 115.1(3) yes
C(13) C(14) C(15) 119.8(3) yes
C(14) C(15) C(16) 119.7(3) yes
C(11) C(16) C(15) 121.9(3) yes
O(4) C(17) C(18) 108.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.428(5) yes
O(1) C(3) 1.379(4) yes
O(2) C(1) 1.412(5) yes
O(2) C(2) 1.382(5) yes
O(3) C(5) 1.376(4) yes
O(3) C(8) 1.414(5) yes
O(4) C(14) 1.376(4) yes
O(4) C(17) 1.417(5) yes
C(2) C(3) 1.368(5) yes
C(2) C(6) 1.368(5) yes
C(3) C(4) 1.362(5) yes
C(4) C(5) 1.402(5) yes
C(5) C(7) 1.392(5) yes
C(6) C(7) 1.396(5) yes
C(7) C(9) 1.525(5) yes
C(9) C(10) 1.540(5) yes
C(9) C(11) 1.519(5) yes
C(11) C(12) 1.377(5) yes
C(11) C(16) 1.395(5) yes
C(12) C(13) 1.394(5) yes
C(13) C(14) 1.371(5) yes
C(14) C(15) 1.393(5) yes
C(15) C(16) 1.371(5) yes
C(17) C(18) 1.499(6) yes
