Ethyl (2,5-dioxo-1-phenyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-1-benzofuro[3,2-<i>d</i>]imidazo[1,2-<i>a</i>]pyrimidin-3-yl)acetate
Deng, Shou-Heng; Cao, Feng-Jun; Cai, Xiao-Jun; Li, Fang; Chen, Ping; Acta Crystallographica Section E 66 (2010) o2173–o2174; doi:10.1107/S1600536810029521

data_2226798
_publ_section_title
;
 Ethyl
 (2,5-dioxo-1-phenyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-1-benzofuro[3,2-<i>d</i>]imidazo[1,2-<i>a</i>]pyrimidin-3-yl)acetate
;
_journal_coeditor_code           BT5306
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2173
_journal_page_last               o2174
_journal_paper_doi               10.1107/S1600536810029521
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H17 N3 O5'
_chemical_formula_moiety         'C22 H17 N3 O5'
_chemical_formula_sum            'C22 H17 N3 O5'
_chemical_formula_weight         403.39
_chemical_name_systematic
;
Ethyl (2,5-dioxo-1-phenyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-1-
benzofuro[3,2-<i>d</i>]imidazo[1,2-<i>a</i>]pyrimidin-3-yl)acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.642(2)
_cell_angle_beta                 82.873(2)
_cell_angle_gamma                62.619(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5418(12)
_cell_length_b                   8.6553(12)
_cell_length_c                   14.519(2)
_cell_measurement_reflns_used    2477
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      6.0
_cell_volume                     945.8(2)
_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      292(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5574
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2844
_reflns_number_total             3663
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5306.cif
_cod_data_source_block           I
_cod_database_code               2226798
_cod_database_fobs_code          2226798