Ethyl 2-(2-amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetate
Gueddar, Hicham; Bouhfid, Rachid; Guessous, Ahmed Radouane; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o239–; doi:10.1107/S1600536811054468

data_2233332
_publ_section_title
;
 Ethyl
 2-(2-amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetate
;
_journal_coeditor_code           XU5412
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o239
_journal_paper_doi               10.1107/S1600536811054468
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H13 N5 O2'
_chemical_formula_moiety         'C10 H13 N5 O2'
_chemical_formula_sum            'C10 H13 N5 O2'
_chemical_formula_weight         235.25
_chemical_name_systematic
;
Ethyl 2-(2-amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.5740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9635(4)
_cell_length_b                   7.74470(10)
_cell_length_c                   14.7017(3)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.5180
_cell_measurement_theta_min      2.8422
_cell_volume                     2152.87(7)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21320
_diffrn_reflns_theta_full        34.71
_diffrn_reflns_theta_max         34.71
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.6364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3058
_reflns_number_total             4613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5412.cif
_cod_data_source_block           I
_cod_original_cell_volume        2152.87(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233332
_cod_database_fobs_code          2233332