Research on Controllable Degradation of Novel Sulfonylurea Herbicides in Acidic and Alkaline Soils.
Zhou, Shaa; Hua, Xue-Wen; Wei, Wei; Gu, Yu-Cheng; Liu, Xiao-Qing; Chen, Jing-Huo; Chen, Ming-Gui; Xie, Yong-Tao; Zhou, Sha; Meng, Xiang-De; Zhang, Yan; Li, Yong-Hong; Wang, Bao-Lei; Song, Hai-Bin; Li, Zheng-Ming; Journal of agricultural and food chemistry 65 (2017) 7661–7668; doi:10.1021/acs.jafc.7b03029

data_1546981
_publ_section_title
;
 Research on Controllable Degradation of Novel Sulfonylurea Herbicides in
 Acidic and Alkaline Soils.
;
_journal_issue                   35
_journal_name_full               'Journal of agricultural and food chemistry'
_journal_page_first              7661
_journal_page_last               7668
_journal_paper_doi               10.1021/acs.jafc.7b03029
_journal_volume                  65
_journal_year                    2017
_chemical_formula_moiety         'C16 H20 N6 O6 S'
_chemical_formula_sum            'C16 H20 N6 O6 S'
_chemical_formula_weight         424.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.145(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5479(19)
_cell_length_b                   9.9822(12)
_cell_length_c                   15.552(2)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1919.2(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14901
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+26.0840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                2843
_reflns_number_total             3263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jf7b03029_si_004.cif
_cod_data_source_block           I-1
_cod_database_code               1546981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C6(H6), C4(H4), C3(H3a)
2.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C10(H10a,H10b,H10c), C9(H9a,H9b,
 H9c), C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'