Structure of 3-benzyl-2-(3-hydroxy-2-pyridylimino)-4-methyl-2,3-dihydro-1,3-thiazole, C~16~H~15~N~3~OS
Angelova, O.; Macíček, J.; Kalcheva, V.; Tosheva, M.; Acta Crystallographica Section C 49 (1993) 2167–2169; doi:10.1107/S0108270193006079

data_2016910
_publ_contact_author
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     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
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_publ_section_title
;
 Structure of
 3-benzyl-2-(3-hydroxy-2-pyridylimino)-4-methyl-2,3-dihydro-1,3-thiazole,
 C~16~H~15~N~3~OS
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2167
_journal_page_last               2169
_journal_paper_doi               10.1107/S0108270193006079
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '(C5 H4 N O) N (C4 H4 N S) (C7 H7)'
_chemical_formula_sum            'C16 H15 N3 O S'
_chemical_formula_weight         297.38
_chemical_melting_point          .169E-168
_chemical_name_systematic
3N-benzyl-2-(3-hydroxy-2-pyridylimino)-4-methyl-2,3(2H)-thiazole
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                64.55(2)
_cell_angle_beta                 73.66(2)
_cell_angle_gamma                79.39(2)
_cell_formula_units_Z            2
_cell_length_a                   8.428(2)
_cell_length_b                   9.816(2)
_cell_length_c                   10.064(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      19.01
_cell_volume                     719.5(3)
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; unpublished)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3659
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.294
_refine_ls_goodness_of_fit_all   1.763
_refine_ls_goodness_of_fit_obs   1.774
_refine_ls_hydrogen_treatment    'H atoms refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.065
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.001F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1660
_reflns_number_total             2522
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            na1049.cif
_cod_data_source_block           LRSA20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.001F)^2^]' 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^(F) +
(0.001F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2016910