Crystal structures of (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole and (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K. B.; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 72 (2016) 652–655; doi:10.1107/S2056989016005600

data_2241640
_publ_section_title
;
 Crystal structures of
 (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
 and
 (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
;
_journal_coeditor_code           HG5472
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              652
_journal_page_last               655
_journal_paper_doi               10.1107/S2056989016005600
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C20 H18 N4 O3 S'
_chemical_formula_moiety         'C20 H18 N4 O3 S'
_chemical_formula_sum            'C20 H18 N4 O3 S'
_chemical_formula_weight         394.44
_chemical_name_systematic
(<i>Z</i>)-5-[2-(Benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014/7 and CIFFIX'
_cell_angle_alpha                90
_cell_angle_beta                 91.0310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.88880(10)
_cell_length_b                   24.6650(6)
_cell_length_c                   15.5956(4)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.35
_cell_volume                     1880.25(8)
_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>XP</i> in <i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin,
2013)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23250
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.460
_diffrn_reflns_theta_min         3.353
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+1.3628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3138
_reflns_number_total             3337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5472sup1.cif
_cod_data_source_block           II
_cod_database_code               2241640
_cod_database_fobs_code          2241640
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              60621
_shelx_res_checksum              41434