Ethyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-yloxy)benzoate
Qiong Chen; Yuan-Xiang Li; Xiao-Wei Hu; Guang-Fu Yang; Acta Crystallographica Section E 61 (2005) o3842–o3843; doi:10.1107/S1600536805033763

data_2207344
_publ_section_title
;
 Ethyl
 2-(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-yloxy)benzoate
;
_journal_coeditor_code           SJ6136
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3842
_journal_page_last               o3843
_journal_paper_doi               10.1107/S1600536805033763
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H16 N4 O3'
_chemical_formula_moiety         'C16 H16 N4 O3'
_chemical_formula_sum            'C16 H16 N4 O3'
_chemical_formula_weight         312.33
_chemical_name_systematic
;
Ethyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-yloxy)benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.038(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0013(13)
_cell_length_b                   10.5217(15)
_cell_length_c                   17.152(3)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.28
_cell_volume                     1588.7(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 4K 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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9593
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2093
_reflns_number_total             3470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6136.cif
_cod_data_source_block           I
_cod_original_cell_volume        1588.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207344
_cod_database_fobs_code          2207344