Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-one
Daoui, Said; Çınar, Emine Berrin; El Kalai, Fouad; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine; Acta Crystallographica Section E 75 (2019) 1880–1883; doi:10.1107/S2056989019015147

data_2243199
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 6-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           MW2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1880
_journal_page_last               1883
_journal_paper_doi               10.1107/S2056989019015147
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C10 H10 N2 O S'
_chemical_formula_moiety         'C10 H10 N2 O S'
_chemical_formula_sum            'C10 H10 N2 O S'
_chemical_formula_weight         206.26
_chemical_name_systematic
;
6-[(<i>E</i>)-2-(Thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2015
_cell_angle_alpha                90
_cell_angle_beta                 110.168(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9932(5)
_cell_length_b                   16.2916(9)
_cell_length_c                   9.3544(7)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.32
_cell_volume                     1000.40(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6292
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.500
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       stick
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                1394
_reflns_number_total             1971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2150sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243199
_cod_database_fobs_code          2243199
_shelx_hkl_checksum              43198
_shelx_res_checksum              65775