Electrochemical synthesis of sulfamides.
Blum, Stephan P.; Schäffer, Lukas; Schollmeyer, Dieter; Waldvogel, Siegfried R.; Chemical communications (Cambridge, England) 57 (2021) 4775–4778; doi:10.1039/d1cc01428e

data_7128157
_publ_section_title
;
 Electrochemical synthesis of sulfamides.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4775
_journal_page_last               4778
_journal_paper_doi               10.1039/d1cc01428e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C20 H28 N2 O2 S'
_chemical_formula_sum            'C20 H28 N2 O2 S'
_chemical_formula_weight         360.50
_chemical_name_systematic
;         
N,N'-Bis(4-(2,2-dimethylethyl)phenyl)sulfamide 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2021-03-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.247(4)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.39
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_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
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_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Shelxdrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -18
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_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9816
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_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     504
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0469P)^2^+1.5695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7732
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01428e2.cif
_cod_data_source_block           sb1791
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Dual' was changed to
'dual' 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 7128157.cif.
;
_cod_database_code               7128157
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              90707