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_2240840
_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          'C13 H8 N2 O3 S'
_chemical_formula_moiety         'C13 H8 N2 O3 S'
_chemical_formula_sum            'C13 H8 N2 O3 S'
_chemical_formula_weight         272.27
_chemical_name_systematic
;
6-(2-Hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5563(5)
_cell_length_b                   15.3187(11)
_cell_length_c                   10.1229(7)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1155.72(15)
_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) and
SHELXL2014 (Sheldrick, 2015)
;
_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)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7713
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.130
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.3293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2135
_reflns_number_total             2632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7437sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1155.70(15)
_cod_database_code               2240840
_cod_database_fobs_code          2240840
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              15496
_shelx_res_checksum              63379