Synthesis, molecular structure and Hirshfeld surface analysis of (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone
Nagaraju, S.; Sridhar, M. A.; Pradeepa Kumara, C.S.; Sadashiva, M. P.; Lakshminarayana, B. N.; Lokanath, N. K.; Acta Crystallographica Section E 74 (2018) 1800–1803; doi:10.1107/S2056989018016043

data_2242746
_publ_section_title
;
 Synthesis, molecular structure and Hirshfeld surface analysis of
 (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone
;
_journal_coeditor_code           VM2213
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1800
_journal_page_last               1803
_journal_paper_doi               10.1107/S2056989018016043
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H12 O2 S2'
_chemical_formula_moiety         'C13 H12 O2 S2'
_chemical_formula_sum            'C13 H12 O2 S2'
_chemical_formula_weight         264.35
_chemical_name_systematic
;
(4-Methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.260(11)
_cell_angle_beta                 109.65(2)
_cell_angle_gamma                93.79(2)
_cell_formula_units_Z            2
_cell_length_a                   7.806(4)
_cell_length_b                   8.263(3)
_cell_length_c                   10.414(6)
_cell_measurement_reflns_used    2924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      3.525
_cell_volume                     623.3(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2006)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.894
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method
'<i>SAINT<i> (Bruker, 2006) <b>[not correct; type of scans needed]</b>'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2924
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.525
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.331
_refine_ls_extinction_coef       0.060(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1899
_reflns_number_total             2165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2213sup1.cif
_cod_data_source_block           I
_cod_database_code               2242746
_cod_database_fobs_code          2242746
_shelx_hkl_checksum              57293
_shelx_res_checksum              58799