Crystal structure of flucetosulfuron.
Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1439–1442; doi:10.1107/S2056989017012737

data_2311419
_publ_section_title
;
 Crystal structure of flucetosulfuron.
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1439
_journal_page_last               1442
_journal_paper_doi               10.1107/S2056989017012737
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H22 F N5 O8 S'
_chemical_formula_moiety         'C18 H22 F N5 O8 S'
_chemical_formula_sum            'C18 H22 F N5 O8 S'
_chemical_formula_weight         487.46
_chemical_name_common            flucetosulfuron
_chemical_name_systematic
;
1-[3-({[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)pyridin-2-yl]-\
2-fluoropropyl 2-methoxyacetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.116(2)
_cell_angle_beta                 101.113(2)
_cell_angle_gamma                112.810(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3993(3)
_cell_length_b                   9.1030(3)
_cell_length_c                   15.6862(5)
_cell_measurement_reflns_used    3325
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.45
_cell_volume                     1076.53(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10919
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.333
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0439P)^2^+0.3370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3081
_reflns_number_total             3773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5495sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1076.53(6)
_cod_database_code               2311419
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              59548
_shelx_res_checksum              94353