Design, synthesis and characterization of structurally dynamic cyclic N,S-acetals.
Kirkeby, Emily K.; Roberts, Andrew G.; Chemical communications (Cambridge, England) 56 (2020) 9118–9121; doi:10.1039/d0cc03503c

data_7126834
_publ_section_title
;
 Design, synthesis and characterization of structurally dynamic cyclic
 N,S-acetals.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9118
_journal_page_last               9121
_journal_paper_doi               10.1039/d0cc03503c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 H15 N S'
_chemical_formula_sum            'C16 H15 N S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   13.4609(11)
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_cell_volume                     1240.02(17)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.631
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2106/2
_exptl_crystal_colour            'clear and colorless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.600
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_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0463P)^2^+0.3211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4999
_reflns_number_total             5713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03503c2.cif
_cod_data_source_block           20181003AR_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126834--7126836.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126834
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              65363
_shelx_hkl_checksum              13208