<i>O</i>,<i>O</i>-Diethyl ({1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-ylcarbonyloxy}phenylmethyl)phosphonate
Xiao-Bao Chen; De-Qing Shi; Acta Crystallographica Section E 63 (2007) o172–o174; doi:10.1107/S1600536806052391

data_2211704
_publ_section_title
;<i>O</i>,<i>O</i>-Diethyl
 ({1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-ylcarbonyloxy}phenylmethyl)phosphonate
;
_journal_coeditor_code           AT2178
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o172
_journal_page_last               o174
_journal_paper_doi               10.1107/S1600536806052391
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H24 Cl N4 O5 P'
_chemical_formula_moiety         'C21 H24 Cl N4 O5 P'
_chemical_formula_sum            'C21 H24 Cl N4 O5 P'
_chemical_formula_weight         478.86
_chemical_name_systematic
;
O,O-Diethyl
({1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-
ylcarbonyloxy}(phenyl)methyl)phosphonate
;
_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                95.865(2)
_cell_angle_beta                 92.955(2)
_cell_angle_gamma                90.536(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5297(8)
_cell_length_b                   9.6214(9)
_cell_length_c                   14.6389(14)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.39
_cell_volume                     1193.4(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10004
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.9587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,  2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0829P)^2^+0.4732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                4282
_reflns_number_total             5121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2178.cif
_cod_data_source_block           I
_cod_original_cell_volume        1193.37(19)
_cod_database_code               2211704
_cod_database_fobs_code          2211704