Rongalite as the C1 synthon to assemble 2,3-dihydrobenzothiazin-4-ones and benzo[d][1,3]oxathiin-4-ones
Zou, ShengLi; Zhou, Yihang; Chen, Xuerui; Liu, Xiaobing; Zhou, Yao; New Journal of Chemistry 50 (2026) 3926–3932; doi:10.1039/D5NJ04477D

data_7064257
_publ_section_title
;
 Rongalite as the C1 synthon to assemble 2,3-dihydrobenzothiazin-4-ones
 and benzo[d][1,3]oxathiin-4-ones
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3926
_journal_page_last               3932
_journal_paper_doi               10.1039/D5NJ04477D
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C11 H10 Cl N O2 S'
_chemical_formula_sum            'C11 H10 Cl N O2 S'
_chemical_formula_weight         255.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2qq6l8
_audit_creation_date             2026-01-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-18 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.848(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1568(5)
_cell_length_b                   11.8101(8)
_cell_length_c                   12.0950(8)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.518
_cell_measurement_theta_min      2.692
_cell_volume                     1115.13(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19512
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.691
_diffrn_source_current           35.0
_diffrn_source_power             1.225
_diffrn_source_voltage           35.0
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.8350.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0485P)^2^+0.8177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2053
_reflns_number_total             2561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04477d2.cif
_cod_data_source_block           20260107b_0m
_cod_depositor_comments
'Adding full bibliography for 7064257--7064258.cif.'
_cod_database_code               7064257
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00U(H00C,H00D), C00V(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00P(H00P), C00Q(H00Q)
;
_shelx_res_checksum              73933
_olex2_submission_special_instructions 'No special instructions were received'