1-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one
Sharma, Nawal K.; Kumar, Rajesh; Parmar, Virinder S.; Errington, William; Acta Crystallographica Section C 53 (1997) 1438–1440; doi:10.1107/S0108270197006677

data_2006570
_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       '\w 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/[\s^2^(Fo^2^)+(0.0497P)^2^+0.5176P] where P=(Fo^2^+2Fc^2^)/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