Crystal structure of 4,5-bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate
Madadi, Nikhil Reddy; Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 70 (2014) o1128–o1129; doi:10.1107/S1600536814020911

data_2240014
_publ_section_title
;
 Crystal structure of
 4,5-bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate
;
_journal_coeditor_code           SJ5427
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1128
_journal_page_last               o1129
_journal_paper_doi               10.1107/S1600536814020911
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H23 N3 O6, C H4 O'
_chemical_formula_moiety         'C20 H23 N3 O6, C H4 O'
_chemical_formula_sum            'C21 H27 N3 O7'
_chemical_formula_weight         433.45
_chemical_name_systematic
;
4,5-Bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate
;
_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-2013
_cell_angle_alpha                89.5708(6)
_cell_angle_beta                 72.5903(6)
_cell_angle_gamma                70.7146(7)
_cell_formula_units_Z            2
_cell_length_a                   10.14580(10)
_cell_length_b                   10.60900(10)
_cell_length_c                   11.0435(2)
_cell_measurement_reflns_used    11695
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1065.07(3)
_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, 2008<i>b</i>)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008<i>b</i>)
;
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2008<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008<i>b</i>)
;
_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  0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2008<i>a</i>)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0731P)^2^+0.3615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3960
_reflns_number_total             4887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5427sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1065.07(2)
_cod_database_code               2240014
_cod_database_fobs_code          2240014
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              90014
_shelx_res_checksum              18218
_shelxl_version_number           .2013