#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/65/2006570.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_2006570
loop_
_publ_author_name
'Sharma, Nawal K.'
'Kumar, Rajesh'
'Parmar, Virinder S.'
'Errington, William'
_publ_section_title
;
 1-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1438
_journal_page_last               1440
_journal_paper_doi               10.1107/S0108270197006677
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 H18 O3'
_chemical_formula_weight         282.32
_chemical_name_systematic
;
1-(3',4'-Dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.990(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1496(8)
_cell_length_b                   8.5119(6)
_cell_length_c                   19.9057(17)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.07
_cell_volume                     1531.2(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXL-96
_computing_structure_solution    'SHELXL-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device
;
Siemens SMART CCD area detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6501
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.164
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_obs          .0471
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0497P)²+0.5176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1283
_refine_ls_wR_factor_obs         .1149
_reflns_number_observed          1771
_reflns_number_total             2187
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1168.cif
_cod_data_source_block           del27t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.5176P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0497P)^2^+0.5176P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1531.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 1.13736(16) .9637(2) .24591(7) .0582(5) Uani d . 1 . O
O2 1.07614(16) .83398(19) .35436(7) .0545(5) Uani d . 1 . O
O3 .66945(16) .9307(2) .07209(7) .0589(5) Uani d . 1 . O
C1 .8933(2) .9024(2) .18251(10) .0407(5) Uani d . 1 . C
H1 .9151 .9506 .1428 .049 Uiso calc R 1 . H
C2 .9988(2) .8995(2) .24000(10) .0408(5) Uani d . 1 . C
C3 .9667(2) .8271(2) .29973(10) .0414(5) Uani d . 1 . C
C4 .8297(2) .7572(3) .29972(11) .0463(5) Uani d . 1 . C
H4 .8080 .7074 .3391 .056 Uiso calc R 1 . H
C5 .7245(2) .7612(3) .24121(11) .0459(6) Uani d . 1 . C
H5 .6320 .7133 .2415 .055 Uiso calc R 1 . H
C6 .7532(2) .8341(2) .18253(10) .0402(5) Uani d . 1 . C
C7 .6419(2) .8498(3) .11989(11) .0454(5) Uani d . 1 . C
C8 .4953(2) .7730(3) .11660(11) .0477(6) Uani d . 1 . C
H8 .479(2) .698(3) .1523(11) .051(6) Uiso d . 1 . H
C9 .3844(2) .8064(3) .06700(11) .0460(5) Uani d . 1 . C
H9 .406(2) .883(2) .0335(10) .044(6) Uiso d . 1 . H
C10 .2312(2) .7486(2) .05983(10) .0420(5) Uani d . 1 . C
C11 .1852(2) .6404(2) .10477(11) .0451(5) Uani d . 1 . C
H11 .2554 .5981 .1396 .054 Uiso calc R 1 . H
C12 .0383(2) .5932(2) .09958(11) .0458(5) Uani d . 1 . C
C13 -.0630(2) .6549(3) .04677(11) .0506(6) Uani d . 1 . C
H13 -.1625 .6234 .0419 .061 Uiso calc R 1 . H
C14 -.0198(2) .7612(3) .00157(12) .0553(6) Uani d . 1 . C
H14 -.0901 .8020 -.0336 .066 Uiso calc R 1 . H
C15 .1269(2) .8087(3) .00759(11) .0503(6) Uani d . 1 . C
H15 .1558 .8811 -.0235 .060 Uiso calc R 1 . H
C16 1.1738(3) 1.0489(3) .18949(12) .0605(7) Uani d . 1 . C
H16A 1.2720 1.0937 .2012 .091 Uiso calc R 1 . H
H16B 1.1024 1.1325 .1777 .091 Uiso calc R 1 . H
H16C 1.1720 .9787 .1510 .091 Uiso calc R 1 . H
C17 1.0415(3) .7837(4) .41860(12) .0744(8) Uani d . 1 . C
H17A 1.1263 .8008 .4536 .112 Uiso calc R 1 . H
H17B 1.0167 .6728 .4164 .112 Uiso calc R 1 . H
H17C .9578 .8434 .4293 .112 Uiso calc R 1 . H
C18 -.0103(3) .4811(3) .15022(13) .0605(6) Uani d . 1 . C
H18A -.0687 .5371 .1791 .091 Uiso calc R 1 . H
H18B .0761 .4358 .1779 .091 Uiso calc R 1 . H
H18C -.0695 .3980 .1262 .091 Uiso calc R 1 . H
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'
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
_geom_angle_publ_flag
C2 O1 C16 117.70(16) y
C3 O2 C17 117.61(17) y
C2 C1 C6 120.82(19) ?
O1 C2 C1 125.72(19) y
O1 C2 C3 114.45(16) y
C1 C2 C3 119.82(18) ?
O2 C3 C4 124.84(19) y
O2 C3 C2 115.54(17) y
C4 C3 C2 119.62(18) ?
C3 C4 C5 119.79(19) ?
C6 C5 C4 121.34(19) ?
C5 C6 C1 118.60(18) ?
C5 C6 C7 123.52(18) y
C1 C6 C7 117.84(18) ?
O3 C7 C8 120.33(18) ?
O3 C7 C6 120.09(19) ?
C8 C7 C6 119.54(19) ?
C9 C8 C7 121.1(2) ?
C8 C9 C10 127.2(2) y
C15 C10 C11 118.74(19) ?
C15 C10 C9 118.7(2) ?
C11 C10 C9 122.50(18) ?
C12 C11 C10 121.89(19) ?
C11 C12 C13 118.0(2) ?
C11 C12 C18 121.10(19) y
C13 C12 C18 120.9(2) ?
C14 C13 C12 121.1(2) ?
C13 C14 C15 120.4(2) ?
C14 C15 C10 119.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.369(2) y
O1 C16 . 1.420(3) y
O2 C3 . 1.360(2) y
O2 C17 . 1.430(3) y
O3 C7 . 1.232(2) y
C1 C2 . 1.377(3) ?
C1 C6 . 1.407(3) ?
C2 C3 . 1.410(3) ?
C3 C4 . 1.388(3) ?
C4 C5 . 1.390(3) ?
C5 C6 . 1.384(3) ?
C6 C7 . 1.488(3) y
C7 C8 . 1.484(3) y
C8 C9 . 1.331(3) y
C9 C10 . 1.472(3) y
C10 C15 . 1.394(3) ?
C10 C11 . 1.394(3) ?
C11 C12 . 1.391(3) ?
C12 C13 . 1.391(3) ?
C12 C18 . 1.505(3) y
C13 C14 . 1.377(3) ?
C14 C15 . 1.389(3) ?
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
C16 O1 C2 C1 3.9(3) y
C16 O1 C2 C3 -175.38(19) y
C6 C1 C2 O1 -179.16(19) ?
C6 C1 C2 C3 0.1(3) ?
C17 O2 C3 C4 -8.4(3) y
C17 O2 C3 C2 170.8(2) y
O1 C2 C3 O2 1.1(3) y
C1 C2 C3 O2 -178.24(18) ?
O1 C2 C3 C4 -179.67(19) ?
C1 C2 C3 C4 1.0(3) ?
O2 C3 C4 C5 178.19(19) ?
C2 C3 C4 C5 -0.9(3) ?
C3 C4 C5 C6 -0.2(3) ?
C4 C5 C6 C1 1.3(3) ?
C4 C5 C6 C7 -176.3(2) ?
C2 C1 C6 C5 -1.2(3) ?
C2 C1 C6 C7 176.49(18) ?
C5 C6 C7 O3 172.1(2) ?
C1 C6 C7 O3 -5.5(3) ?
C5 C6 C7 C8 -5.3(3) ?
C1 C6 C7 C8 177.06(19) ?
O3 C7 C8 C9 -9.4(3) ?
C6 C7 C8 C9 168.1(2) y
C7 C8 C9 C10 -175.3(2) y
C8 C9 C10 C15 174.0(2) y
C8 C9 C10 C11 -3.6(4) ?
C15 C10 C11 C12 -1.1(3) ?
C9 C10 C11 C12 176.44(19) ?
C10 C11 C12 C13 1.3(3) ?
C10 C11 C12 C18 -177.6(2) ?
C11 C12 C13 C14 -1.0(3) ?
C18 C12 C13 C14 178.0(2) y
C12 C13 C14 C15 0.4(3) ?
C13 C14 C15 C10 -0.2(4) ?
C11 C10 C15 C14 0.5(3) ?
C9 C10 C15 C14 -177.2(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652183
