Crystal structure of penoxsulam
Park, Hyunjin; Kim, Jineun; Chiang, Hojae; Kim, Tae Ho; Acta Crystallographica Section E 73 (2017) 1312–1315; doi:10.1107/S2056989017011458

data_2242278
_publ_section_title
;
 Crystal structure of penoxsulam
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1312
_journal_page_last               1315
_journal_paper_doi               10.1107/S2056989017011458
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H14 F5 N5 O5 S'
_chemical_formula_moiety         'C16 H14 F5 N5 O5 S'
_chemical_formula_sum            'C16 H14 F5 N5 O5 S'
_chemical_formula_weight         483.38
_chemical_name_common            penoxsulam
_chemical_name_systematic
2-(2,2-Difluoroethoxy)-<i>N</i>-(5,8-dimethoxy-1,2,4-triazolo[1,5-<i>c</i>]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.698(2)
_cell_angle_beta                 84.183(2)
_cell_angle_gamma                81.814(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1945(3)
_cell_length_b                   8.3733(3)
_cell_length_c                   28.3277(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.47
_cell_volume                     1901.42(12)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24336
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.455
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0438P)^2^+1.5689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5503
_reflns_number_total             6571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5532sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1901.43(12)
_cod_database_code               2242278
_cod_database_fobs_code          2242278
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              54522
_shelx_res_checksum              4415