#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010152.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_2010152
loop_
_publ_author_name
'Ala, P.'
'Yang, D.S.C.'
_publ_section_title
;
 5-Ethoxy-6-[1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1832
_journal_page_last               1834
_journal_paper_doi               10.1107/S0108270194000016
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H20 O4'
_chemical_formula_sum            'C18 H20 O4'
_chemical_formula_weight         300.35
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.863(2)
_cell_length_b                   8.644(2)
_cell_length_c                   9.417(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      22.8
_cell_volume                     1616.9(5)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1434
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type
'empirical (North, Phillips \& Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       'secondary, 0.26382E-5'
_refine_ls_extinction_method     'MITHRIL (Gilmore, 1984)'
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1024
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1024
_reflns_number_total             1434
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            br1059.cif
_cod_data_source_block           br1059_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        1616.8(7)
_cod_database_code               2010152
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) -.21000(10) .4004(4) .2727
O(2) -.15790(10) .6104(4) .3776(6)
O(3) .0037(2) .2107(4) .0850(6)
O(4) .2149(2) .0092(3) .5399(6)
C(1) -.2184(2) .5254(6) .3705(9)
C(2) -.1100(2) .5165(5) .3138(7)
C(3) -.0418(2) .5384(5) .3022(6)
C(4) -.0044(2) .4322(5) .2250(6)
C(5) -.0370(2) .3072(5) .1598(7)
C(6) -.1065(2) .2844(5) .1722(7)
C(7) -.1411(2) .3927(6) .2502(7)
C(8) -.0223(3) .0709(6) .0301(8)
C(9) .0321(4) -.0151(8) -.0426(9)
C(10) .0720(2) .4480(5) .2087(6)
C(11) .0983(2) .6122(6) .2359(7)
C(12) .1099(2) .3290(5) .2940(7)
C(13) .1502(2) .2207(6) .2301(6)
C(14) .1862(2) .1113(6) .3089(7)
C(15) .1829(2) .1127(5) .4534(7)
C(16) .1435(2) .2218(5) .5214(6)
C(17) .1074(2) .3291(5) .4429(7)
C(18) .2570(4) -.1006(7) .4743(8)
H(1) -.2547 .5928 .3428
H(2) -.2299 .4857 .4642
H(3) -.0211 .6284 .3462
H(4) -.1297 .1977 .1293
H(5) -.0426 .0101 .1076
H(6) -.0591 .0942 -.0337
H(7) .0176 -.1113 -.0806
H(8) .0519 .0452 -.1162
H(9) .0685 -.0388 .0251
H(10) .0820 .4252 .1106
H(11) .1443 .6211 .2148
H(12) .0732 .6858 .1811
H(13) .0915 .6379 .3351
H(14) .1527 .2176 .1300
H(15) .2124 .0334 .2629
H(16) .1409 .2218 .6251
H(17) .0772 .4034 .4934
H(18) .2767 -.1728 .5463
H(19) .2324 -.1670 .4108
H(20) .2933 -.0560 .4263
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(7) 104.5(4) yes
C(1) O(2) C(2) 105.0(4) yes
C(5) O(3) C(8) 119.9(4) yes
C(15) O(4) C(18) 117.1(4) yes
O(1) C(1) O(2) 109.0(4) yes
O(2) C(2) C(3) 129.1(5) yes
O(2) C(2) C(7) 109.6(4) yes
C(3) C(2) C(7) 121.1(4) yes
C(2) C(3) C(4) 118.6(4) yes
C(3) C(4) C(5) 119.6(4) yes
C(3) C(4) C(10) 121.6(4) yes
C(5) C(4) C(10) 118.8(4) yes
O(3) C(5) C(4) 115.3(4) yes
O(3) C(5) C(6) 122.9(4) yes
C(4) C(5) C(6) 121.8(4) yes
C(5) C(6) C(7) 116.2(4) yes
O(1) C(7) C(2) 109.9(4) yes
O(1) C(7) C(6) 127.5(4) yes
C(2) C(7) C(6) 122.6(4) yes
O(3) C(8) C(9) 109.4(4) yes
C(4) C(10) C(11) 113.8(4) yes
C(4) C(10) C(12) 112.4(4) yes
C(11) C(10) C(12) 111.8(4) yes
C(10) C(12) C(13) 121.6(4) yes
C(10) C(12) C(17) 121.0(4) yes
C(13) C(12) C(17) 117.3(5) yes
C(12) C(13) C(14) 121.9(5) yes
C(13) C(14) C(15) 120.0(5) yes
O(4) C(15) C(14) 124.6(5) yes
O(4) C(15) C(16) 115.7(4) yes
C(14) C(15) C(16) 119.7(5) yes
C(15) C(16) C(17) 120.2(4) yes
C(12) C(17) C(16) 121.0(5) 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) 1.436(6) yes
O(1) C(7) 1.386(5) yes
O(2) C(1) 1.409(6) yes
O(2) C(2) 1.387(5) yes
O(3) C(5) 1.359(5) yes
O(3) C(8) 1.412(6) yes
O(4) C(15) 1.374(5) yes
O(4) C(18) 1.412(6) yes
C(2) C(3) 1.371(6) yes
C(2) C(7) 1.374(7) yes
C(3) C(4) 1.388(6) yes
C(4) C(5) 1.400(6) yes
C(4) C(10) 1.532(6) yes
C(5) C(6) 1.400(6) yes
C(6) C(7) 1.373(7) yes
C(8) C(9) 1.476(8) yes
C(10) C(11) 1.533(7) yes
C(10) C(12) 1.507(6) yes
C(12) C(13) 1.372(7) yes
C(12) C(17) 1.403(6) yes
C(13) C(14) 1.400(7) yes
C(14) C(15) 1.366(7) yes
C(15) C(16) 1.381(6) yes
C(16) C(17) 1.386(6) yes
