Benign Synthesis of Fused-thiazoles with Enone-based Natural Products and Drugs for Lead Discovery.
Alnufaie, Rawan; Ali, Mohamad Akbar; Alkhaibari, Ibrahim S.; Roy, Subrata; Day, Victor W.; Alam, Mohammad A.; New journal of chemistry = Nouveau journal de chimie 45 (2021) 6001–6017; doi:10.1039/D1NJ00380A

data_7060429
_publ_section_title
;
 Benign Synthesis of Fused-thiazoles with Enone-based Natural Products and
 Drugs for Lead Discovery.
;
_journal_issue                   13
_journal_name_full
'New journal of chemistry = Nouveau journal de chimie'
_journal_page_first              6001
_journal_page_last               6017
_journal_paper_doi               10.1039/D1NJ00380A
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H47 N3 S'
_chemical_formula_weight         517.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-03 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.116(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1106(6)
_cell_length_b                   11.3667(6)
_cell_length_c                   23.4788(13)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      64.72
_cell_measurement_theta_min      3.77
_cell_volume                     2965.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14623
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.033(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                6945
_reflns_number_total             8508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00380a2.cif
_cod_data_source_block           q97j
_cod_depositor_comments
;
          Adding full bibliography for 7060429.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16.50 H23.50 N1.50 S0.50'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     258.90
_cod_database_code               7060429
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              78035