Ethyl 2-isopropylamino-6-methyl-8-oxo-3-phenyl-3<i>H</i>,8<i>H</i>-furo[2,3-<i>d</i>][1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-7-carboxylate
Li, Qing; Wang, Xian-Yu; Qin, Cheng-Ming; Wang, Yan-Lin; Acta Crystallographica Section E 66 (2010) o2384–; doi:10.1107/S1600536810032654

data_2227211
_publ_section_title
;
 Ethyl
 2-isopropylamino-6-methyl-8-oxo-3-phenyl-3<i>H</i>,8<i>H</i>-furo[2,3-<i>d</i>][1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-7-carboxylate
;
_journal_coeditor_code           BT5323
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2384
_journal_paper_doi               10.1107/S1600536810032654
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H21 N5 O4'
_chemical_formula_moiety         'C20 H21 N5 O4'
_chemical_formula_sum            'C20 H21 N5 O4'
_chemical_formula_weight         395.42
_chemical_name_systematic
;
Ethyl 2-isopropylamino-6-methyl-8-oxo-3-phenyl-3<i>H</i>,8<i>H</i>-
furo[2,3-<i>d</i>][1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-7-carboxylate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.9810(11)
_cell_length_b                   37.3673(19)
_cell_length_c                   10.7181(6)
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.22
_cell_volume                     8002.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21970
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0601P)^2^+2.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1883
_reflns_number_total             2074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5323.cif
_cod_data_source_block           I
_cod_database_code               2227211
_cod_database_fobs_code          2227211