Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
Murthy, T. N. Sanjeeva; Atioğlu, Zeliha; Akkurt, Mehmet; Veeraiah, M. K.; Quah, Ching Kheng; Chidan Kumar, C. S.; Siddaraju, B. P.; Acta Crystallographica Section E 75 (2019) 124–128; doi:10.1107/S2056989018018066

data_2242807
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
;
_journal_coeditor_code           QM2131
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              124
_journal_page_last               128
_journal_paper_doi               10.1107/S2056989018018066
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C13 H7 Cl3 O S'
_chemical_formula_moiety         'C13 H7 Cl3 O S'
_chemical_formula_sum            'C13 H7 Cl3 O S'
_chemical_formula_weight         317.60
_chemical_name_systematic
(<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.998(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9017(6)
_cell_length_b                   22.038(3)
_cell_length_c                   15.127(2)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.71
_cell_volume                     1291.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.598
_diffrn_reflns_theta_min         1.641
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                1977
_reflns_number_total             2669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2131sup1.cif
_cod_data_source_block           I
_cod_database_code               2242807
_cod_database_fobs_code          2242807
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              99547
_shelx_res_checksum              87929