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_2240123
_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          'C19 H17 N3 O3 S'
_chemical_formula_moiety         'C19 H17 N3 O3 S'
_chemical_formula_sum            'C19 H17 N3 O3 S'
_chemical_formula_weight         367.41
_chemical_name_systematic
4-(Benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.5046(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8983(2)
_cell_length_b                   8.18600(10)
_cell_length_c                   18.4582(3)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1732.39(5)
_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>SHELXL2013</i> (Sheldrick, 2008b) and <i>CIFFIX</i> (Parkin,
2013)
;
_computing_structure_refinement
;
<i>SHELXL2013</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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28105
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2008a)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0707P)^2^+0.6092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3093
_reflns_number_total             3984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5414sup1.cif
_cod_data_source_block           I
_cod_database_code               2240123
_cod_database_fobs_code          2240123
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              77510
_shelx_res_checksum              39431
_shelxl_version_number           2013-4