Ethyl (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate
Lahmidi, Sanae; Sebbar, Nada Kheira; Harmaoui, Abdallah; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161946–; doi:10.1107/S2414314616019465

data_1544777
_publ_section_title
;
 Ethyl
 (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate
;
_journal_coeditor_code           IS4013
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161946
_journal_paper_doi               10.1107/S2414314616019465
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H17 N5 O2'
_chemical_formula_moiety         'C13 H17 N5 O2'
_chemical_formula_sum            'C13 H17 N5 O2'
_chemical_formula_weight         275.32
_chemical_name_systematic
'Ethyl (2<i>E</i>)-3-dimethylamino-2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)prop-2-enoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.711(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1482(15)
_cell_length_b                   10.306(2)
_cell_length_c                   19.705(4)
_cell_measurement_reflns_used    7291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6664
_cell_measurement_theta_min      2.8820
_cell_volume                     1430.9(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26739
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         28.844
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1821
_reflns_number_total             3733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4013sup1.cif
_cod_data_source_block           I
_cod_database_code               1544777
_cod_database_fobs_code          1544777
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              45046
_shelx_res_checksum              51611