Comparison of crystal structures of 4-(benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole and 4-(benzo[<i>b</i>]thiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
Penthala, Narsimha Reddy; Madadi, Nikhil Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 70 (2014) 392–395; doi:10.1107/S1600536814023095

data_2240124
_publ_section_title
;
 Comparison of crystal structures of
 4-(benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
 and
 4-(benzo[<i>b</i>]thiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           HG5414
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              392
_journal_page_last               395
_journal_paper_doi               10.1107/S1600536814023095
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H19 N3 O3 S'
_chemical_formula_moiety         'C20 H19 N3 O3 S'
_chemical_formula_sum            'C20 H19 N3 O3 S'
_chemical_formula_weight         381.44
_chemical_name_systematic
4-(Benzo[<i>b</i>]thiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                106.859(4)
_cell_angle_beta                 111.668(5)
_cell_angle_gamma                105.498(4)
_cell_formula_units_Z            2
_cell_length_a                   8.85790(10)
_cell_length_b                   11.07610(10)
_cell_length_c                   11.26260(10)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     891.51(7)
_computing_cell_refinement
;
<i>SCALEPACK</i> (Otwinowski & Minor, 2006)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1998)
;
_computing_data_reduction
;
<i>DENZO-SMN</i> (Otwinowski & Minor, 2006)
;
_computing_molecular_graphics
;
<i>XP in SHELXTL</i> (Sheldrick, 2008b)
;
_computing_publication_material
;
<i>SHELXL2014</i> (Sheldrick, 2008b) and <i>CIFFIX</i> (Parkin,
2013)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008b)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008b)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans at fixed \c = 55\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36591
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2008a)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0472P)^2^+0.4023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                3572
_reflns_number_total             4097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5414sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        891.51(4)
_cod_database_code               2240124
_cod_database_fobs_code          2240124
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              48349
_shelx_res_checksum              32084
_shelxl_version_number           2014-3