Research on the controllable degradation of N-methylamido and dialkylamino substituted at the 5th position of the benzene ring in chlorsulfuron in acidic soil
Meng, Fan-Fei; Wu, Lei; Gu, Yu-Cheng; Zhou, Sha; Li, Yong-Hong; Chen, Ming-Gui; Zhou, Shaa; Zhao, Yang-Yang; Ma, Yi; Li, Zheng-Ming; RSC Advances 10 (2020) 17870–17880; doi:10.1039/D0RA00811G

data_7240487
_publ_section_title
;
 Research on the controllable degradation of N-methylamido and
 dialkylamino substituted at the 5th position of the benzene ring in
 chlorsulfuron in acidic soil
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              17870
_journal_page_last               17880
_journal_paper_doi               10.1039/D0RA00811G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C17 H19 Cl N6 O5 S'
_chemical_formula_sum            'C17 H16 Cl N6 O5 S'
_chemical_formula_weight         451.87
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.32(3)
_cell_angle_beta                 81.63(3)
_cell_angle_gamma                72.73(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8939(16)
_cell_length_b                   8.9985(18)
_cell_length_c                   14.466(3)
_cell_measurement_reflns_used    3013
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8386
_cell_measurement_theta_min      1.4240
_cell_volume                     970.0(4)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0863P)^2^+1.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2857
_reflns_number_total             3424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00811g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7240487--7240488.cif.'
_cod_database_code               7240487
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.933
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N5, N6, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Riding coordinates:
 N2(H2)
3.b Ternary CH refined with riding coordinates:
 C3(H3A)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C8(H8), C11(H11)
3.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              58390
_olex2_submission_special_instructions 'No special instructions were received'