Crystal structure of (2<i>E</i>)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
de Oliveira, Gabriela Porto; Bresolin, Leandro; Flores, Darlene Correia; de Farias, Renan Lira; de Oliveira, Adriano Bof; Acta Crystallographica Section E 73 (2017) 476–480; doi:10.1107/S2056989017003437

data_2242071
_publ_section_title
;
 Crystal structure of
 (2<i>E</i>)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           RZ5205
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              476
_journal_page_last               480
_journal_paper_doi               10.1107/S2056989017003437
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H15 N O S'
_chemical_formula_moiety         'C15 H15 N O S'
_chemical_formula_sum            'C15 H15 N O S'
_chemical_formula_weight         257.34
_chemical_name_common            Chalcone-Thiophene
_chemical_name_systematic
;
(2<i>E</i>)-3-[4-(Dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2405(4)
_cell_length_b                   9.9975(6)
_cell_length_c                   20.7815(13)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.26
_cell_volume                     1294.65(14)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), <i>GOLD</i> (Chen <i>et al.</i>,
2015)
and <i>Crystal Explorer</i> (Wolff <i>et al.</i>, 2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.812
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0676
_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^)+7.0190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                3116
_reflns_number_total             3381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5205sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2242071
_cod_database_fobs_code          2242071
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              28182
_shelx_res_checksum              37016