7-Ethoxycarbonylmethyl-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
Fettouhi, M.; Boukhari, A.; El Otmani, B.; Essassi, E. M.; Acta Crystallographica Section C 52 (1996) 1031–1032; doi:10.1107/S0108270195013680

data_2004806
_publ_section_title
;
 7-Ethoxycarbonylmethyl-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1031
_journal_page_last               1032
_journal_paper_doi               10.1107/S0108270195013680
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H12 N4 O2'
_chemical_formula_sum            'C10 H12 N4 O2'
_chemical_formula_weight         220.23
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.03(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.507(6)
_cell_length_b                   12.179(1)
_cell_length_c                   7.928(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1111.1(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2596
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       8.182E-7
_refine_ls_extinction_method     'secondary (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1152
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.07F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1152
_reflns_number_total             2238
_reflns_observed_criterion       I>6\s(I)
_cod_data_source_file            pa1204.cif
_cod_data_source_block           pa1204a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
(0.07F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.07F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1111.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004806