Crystal Structure and Hirshfeld Surfaces of (<i>E</i>)-1-(2-Hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SREENATHA, N. R.; LAKSHMINARAYANA, B. N.; GANESHA, D. P.; VIJAYSHANKAR, S.; NAGARAJU, S.; X-ray Structure Analysis Online 34 (2018) 23–; doi:10.2116/xraystruct.34.23

data_1551569
_publ_section_title
;
 Crystal Structure and Hirshfeld Surfaces of
 (&lt;i&gt;E&lt;/i&gt;)-1-(2-Hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              23
_journal_paper_doi               10.2116/xraystruct.34.23
_journal_volume                  34
_journal_year                    2018
_chemical_formula_moiety         'C14 H12 O2 S'
_chemical_formula_sum            'C14 H12 O2 S'
_chemical_formula_weight         244.31
_chemical_name_common
(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 125.579(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2530(5)
_cell_length_b                   13.1530(14)
_cell_length_c                   14.1570(11)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.52
_cell_volume                     1249.9(2)
_computing_cell_refinement       '<i>SAINT<i> (Bruker, 1999)'
_computing_data_collection       '<i>APEX<i> (Bruker, 1999)'
_computing_data_reduction        '<i>SAINT<i> (Bruker, 1999)'
_computing_molecular_graphics
'<i>PLATON<i>(Spek, 2003); <i>ORTEP-II<I>(Johnson, 1976)'
_computing_publication_material  '<i>PLATON<i>(Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.8403
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  '<i>APEX<i> (Bruker, 1999)'
_diffrn_measurement_method       '<i>SAINT<i> (Bruker, 1999)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2072
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  0
_diffrn_standards_number         2200
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1967'
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512.72
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.245
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+0.2095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                1748
_reflns_number_total             2072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            34_23_1.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        1249.87(18)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               1551569