Crystal structures of two 6-(2-hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-ones
Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda; Acta Crystallographica Section E 71 (2015) 766–771; doi:10.1107/S2056989015011044

data_2240841
_publ_section_title
;
 Crystal structures of two
 6-(2-hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-ones
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              766
_journal_page_last               771
_journal_paper_doi               10.1107/S2056989015011044
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H10 N2 O3 S'
_chemical_formula_moiety         'C14 H10 N2 O3 S'
_chemical_formula_sum            'C14 H10 N2 O3 S'
_chemical_formula_weight         286.30
_chemical_name_systematic
;
6-(2-Hydroxybenzoyl)-2-methyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-one
;
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.201(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.931(2)
_cell_length_b                   10.459(6)
_cell_length_c                   14.657(8)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.4
_cell_volume                     601.0(6)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
Oscail (McArdle <i>et al.</i>,  2004),
SHELXL2014 (Sheldrick, 2015) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
Oscail (McArdle <i>et al.</i>,  2004),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011) and
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008),
PLATON (Spek, 2009) and
<i>Flipper 25</i> (Oszl\'anyi & S\"ut\>o, 2004)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4859
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.194
_diffrn_reflns_theta_min         2.394
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.335
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 981 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                2808
_reflns_number_total             3175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7437sup1.cif
_cod_data_source_block           2
_cod_database_code               2240841
_cod_database_fobs_code          2240841
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              92705
_shelx_res_checksum              3687