Syntheses and characterization of 5-substituted hydantoins and thiazolines—implications for crystal engineering of hydrogen bonded assemblies. Crystal structures † of 5-(2-pyridylmethylene)hydantoin, 5-(2-pyridylmethylene)-2-thiohydantoin, 5-(2-pyridylmethylene)thiazolidine-2,4-dione, 5-(2-pyridylmethylene)rhodanine and 5-(2-pyridylmethylene)pseudothiohydantoin †
Chowdhry, Mubarik M.; Mingos, D. Michael P.; White, Andrew J. P.; Williams, David J.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 3495–; doi:10.1039/b004312p

data_7213383
_publ_section_title
;
 Syntheses and characterization of 5-substituted hydantoins and
 thiazolines---implications for crystal engineering of hydrogen bonded
 assemblies. Crystal structures&#x200A;&#x2020; of
 5-(2-pyridylmethylene)hydantoin, 5-(2-pyridylmethylene)-2-thiohydantoin,
 5-(2-pyridylmethylene)thiazolidine-2,4-dione,
 5-(2-pyridylmethylene)rhodanine and
 5-(2-pyridylmethylene)pseudothiohydantoin&#x200A;&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3495
_journal_paper_doi               10.1039/b004312p
_journal_year                    2000
_chemical_formula_sum            'C9 H6 N2 O2 S'
_chemical_formula_weight         206.22
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.603(9)
_cell_angle_beta                 95.338(12)
_cell_angle_gamma                95.933(12)
_cell_formula_units_Z            2
_cell_length_a                   4.9555(8)
_cell_length_b                   8.9958(15)
_cell_length_c                   10.773(2)
_cell_measurement_temperature    293(2)
_cell_volume                     448.65(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.331
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             212
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          2200
_reflns_number_total             2571
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004312psup1.cif
_cod_data_source_block           mm9601
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0720P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0720P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        448.66(12)
_cod_database_code               7213383