<i>O</i>-(<i>E</i>)-1-{1-[(6-Chloropyridin-3-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethyleneamino <i>O</i>-ethyl <i>O</i>-phenyl phosphorothioate
Xiao-Fei Zhu; De-Qing Shi; Acta Crystallographica Section E 62 (2006) o4541–o4542; doi:10.1107/S1600536806036956

data_2210789
_publ_section_title
;<i>O</i>-(<i>E</i>)-1-{1-[(6-Chloropyridin-3-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethyleneamino
 <i>O</i>-ethyl <i>O</i>-phenyl phosphorothioate
;
_journal_coeditor_code           SJ2123
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4541
_journal_page_last               o4542
_journal_paper_doi               10.1107/S1600536806036956
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H21 Cl N5 O3 P S'
_chemical_formula_moiety         'C19 H21 Cl N5 O3 P S'
_chemical_formula_sum            'C19 H21 Cl N5 O3 P S'
_chemical_formula_weight         465.89
_chemical_name_systematic
;
O-1-((E)-1-{1-[(6-Chloropyridin-3-yl)methyl]-5-methyl-
1H-1,2,3-triazol-4-yl}ethyleneamino) O-ethyl O-phenyl phosphorothioate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.373(2)
_cell_angle_beta                 76.631(2)
_cell_angle_gamma                68.565(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5491(11)
_cell_length_b                   10.7464(14)
_cell_length_c                   13.8045(17)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.45
_cell_volume                     1144.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                3111
_reflns_number_total             4242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210789
_cod_database_fobs_code          2210789