Diethyl {2-[(4-chlorophenoxy)methyl]-9-(methylsulfanyl)-7<i>H</i>-pyrazolo[4,3-<i>d</i>][1,2,4]-triazolo[1,5-<i>d</i>]pyrimidin-7-yl}(phenyl)methylphosphonate
Lin-Xia Xiao; De-Qing Shi; Acta Crystallographica Section E 63 (2007) o3613–o3613; doi:10.1107/S1600536807035532

data_2214577
_publ_section_title
;Diethyl
 {2-[(4-chlorophenoxy)methyl]-9-(methylsulfanyl)-7<i>H</i>-pyrazolo[4,3-<i>d</i>][1,2,4]-triazolo[1,5-<i>d</i>]pyrimidin-7-yl}(phenyl)methylphosphonate
;
_journal_coeditor_code           CF2126
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3613
_journal_page_last               o3613
_journal_paper_doi               10.1107/S1600536807035532
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H26 Cl N6 O4 P S'
_chemical_formula_moiety         'C25 H26 Cl N6 O4 P S'
_chemical_formula_sum            'C25 H26 Cl N6 O4 P S'
_chemical_formula_weight         573.00
_chemical_name_systematic
;
Diethyl {2-[(4-chlorophenoxy)methyl]-9-(methylsulfanyl)-7H-pyrazolo[4,3-
d][1,2,4]triazolo[1,5-d]pyrimidin-7-yl}(phenyl)methylphosphonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.515(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8732(12)
_cell_length_b                   13.5760(11)
_cell_length_c                   16.2034(14)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.22
_cell_volume                     2798.4(4)
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1078
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26250
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                3386
_reflns_number_total             5485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2126.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214577
_cod_database_fobs_code          2214577