Isatin as a 2-aminobenzaldehyde surrogate: transition metal-free efficient synthesis of 2-(2'-aminophenyl)benzothiazole derivatives.
Singh, Manpreet; Vaishali, ?; Paul, Avijit Kumar; Singh, Virender; Organic & biomolecular chemistry 18 (2020) 4459–4469; doi:10.1039/d0ob00888e

data_7157511
_publ_section_title
;
 Isatin as a 2-aminobenzaldehyde surrogate: transition metal-free
 efficient synthesis of 2-(2'-aminophenyl)benzothiazole derivatives.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4459
_journal_page_last               4469
_journal_paper_doi               10.1039/d0ob00888e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C14 H10 N2 O2 S'
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_chemical_name_common            NRVS1
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-30 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.677(2)
_cell_angle_gamma                90
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_cell_length_c                   20.8094(15)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.610
_cell_volume                     2395.3(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block like'
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_refine_ls_R_factor_all          0.0715
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_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^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2928
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00888e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7157511.cif.

 Adding full bibliography for 7157511.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H20 N4 O4 S2'
_cod_original_formula_weight         540.60
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157511
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24433