4-Amino-5-(4-bromobenzoyl)-3-(benzo[<i>d</i>]thiazol-2-yl)-2-[(2',3',4',6'-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl)sulfanyl]thiophene
Azzam, Rasha A.; Elgemeie, Galal H.; Gad, Nagwa M.; Jones, Peter G.; IUCrData 7 (2022) x220412–; doi:10.1107/S2414314622004126

data_1566903
_publ_section_title
;
 4-Amino-5-(4-bromobenzoyl)-3-(benzo[<i>d</i>]thiazol-2-yl)-2-[(2',3',4',6'-tetra-<i>O</i>-acetyl-\b-<small>D</small>-galactopyranosyl)sulfanyl]thiophene
;
_journal_coeditor_code           MW2186
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x220412
_journal_paper_doi               10.1107/S2414314622004126
_journal_volume                  7
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C32 H29 Br N2 O10 S3'
_chemical_formula_moiety         'C32 H29 Br N2 O10 S3'
_chemical_formula_sum            'C32 H29 Br N2 O10 S3'
_chemical_formula_weight         777.66
_chemical_name_systematic
4-Amino-5-(4-bromobenzoyl)-3-(benzo[<i>d</i>]thiazol-2-yl)-2-[(2',3',4',6'-tetra-<i>O</i>-acetyl-\b-<i>D</i>-galactopyranosyl)sulfanyl]thiophene
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8307(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.99261(18)
_cell_length_b                   6.02635(7)
_cell_length_c                   17.4076(2)
_cell_measurement_reflns_used    91570
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.4470
_cell_measurement_theta_min      2.6690
_cell_volume                     1696.97(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens,  1994)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            107906
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.817
_diffrn_reflns_theta_min         2.666
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       lath
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.718
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3095 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.6757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                7052
_reflns_number_total             7129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2186sup1.cif
_cod_data_source_block           I
_cod_database_code               1566903
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              91985
_shelx_res_checksum              25203
_cod_database_fobs_code 1566903