3-(4-Methylphenyl)-1-(3-thienyl)-2-propen-1-one
He, Y.; Su, G.; Shi, J.; Acta Crystallographica Section C 51 (1995) 989–991; doi:10.1107/S0108270194008346

data_2003408
_publ_section_title
;
 3-(4-Methylphenyl)-1-(3-thienyl)-2-propen-1-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              989
_journal_page_last               991
_journal_paper_doi               10.1107/S0108270194008346
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from 99.7% ethanol'
_chemical_formula_sum            'C14 H12 O S'
_chemical_formula_weight         228.31
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.944(4)
_cell_length_b                   5.823(2)
_cell_length_c                   15.172(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      8
_cell_measurement_theta_min      5
_cell_volume                     1185.0(7)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2399
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   2.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1366
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          1366
_reflns_number_total             2302
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1139.cif
_cod_data_source_block           ab1139a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H12 O1 S1'
_cod_database_code               2003408