Asymmetric aza-Mannich addition: synthesis of modified chiral 2-(ethylthio)-thiazolone derivatives with anticancer potency.
Liu, Xiaodong; Deng, Leijiao; Song, Hongjin; Jia, Huazhen; Wang, Rui; Organic letters 13 (2011) 1494–1497; doi:10.1021/ol200185h

data_1502051
_publ_section_title
;
 Asymmetric aza-Mannich addition: synthesis of modified chiral
 2-(ethylthio)-thiazolone derivatives with anticancer potency.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1494
_journal_page_last               1497
_journal_paper_doi               10.1021/ol200185h
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration none
_chemical_formula_sum            'C22 H25 Br N2 O3 S3'
_chemical_formula_weight         541.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7364(15)
_cell_length_b                   13.139(3)
_cell_length_c                   24.286(5)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.76
_cell_volume                     2468.6(9)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         25.50
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_exptl_absorpt_correction_T_max  0.6120
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         4611
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_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                3496
_reflns_number_total             4611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol200185h_si_002.cif
_cod_data_source_block           p212121
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2468.6(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1502051