2-[7-(3,5-Dibromo-2-hydroxyphenyl)-6-ethoxycarbonyl-2-oxo-5<i>H</i>-2,3,6,7-tetrahydrothiopyrano[2,3-<i>d</i>][1,3]thiazol-6-yl]acetic acid ethanol monosolvate
Kowiel, M.; Zelisko, N.; Atamanyuk, D.; Lesyk, R.; Gzella, A. K.; Acta Crystallographica Section E 68 (2012) o2721–o2722; doi:10.1107/S1600536812035325

data_2236107
_publ_section_title
;
 2-[7-(3,5-Dibromo-2-hydroxyphenyl)-6-ethoxycarbonyl-2-oxo-5<i>H</i>-2,3,6,7-tetrahydrothiopyrano[2,3-<i>d</i>][1,3]thiazol-6-yl]acetic
 acid ethanol monosolvate
;
_journal_coeditor_code           BT5997
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2721
_journal_page_last               o2722
_journal_paper_doi               10.1107/S1600536812035325
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 Br2 N O6 S2, C2 H6 O'
_chemical_formula_moiety         'C17 H15 Br2 N O6 S2, C2 H6 O'
_chemical_formula_sum            'C19 H21 Br2 N O7 S2'
_chemical_formula_weight         599.31
_chemical_melting_point_gt       510
_chemical_melting_point_lt       512
_chemical_name_systematic
;
2-[7-(3,5-Dibromo-2-hydroxyphenyl)-6-ethoxycarbonyl-2-oxo-5<i>H</i>-2,3,6,7-
tetrahydrothiopyrano[2,3-<i>d</i>][1,3]thiazol-6-yl]acetic acid
ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.303(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8176(9)
_cell_length_b                   8.1654(4)
_cell_length_c                   18.3841(9)
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.41
_cell_volume                     2318.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.873
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                4500
_reflns_number_total             5539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5997.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236107
_cod_database_fobs_code          2236107