Ethyl 3-[4-(ethoxycarbonyl)phenyl]-3,4-dihydroquinazoline-6-carboxylate
Bhuiyan, M. Delower H.; Clegg, Jack K.; Try, Andrew C.; Acta Crystallographica Section E 63 (2007) o308–o310; doi:10.1107/S1600536806052949

data_2211778
_publ_section_title
;
 Ethyl
 3-[4-(ethoxycarbonyl)phenyl]-3,4-dihydroquinazoline-6-carboxylate
;
_journal_coeditor_code           CS2024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o308
_journal_page_last               o310
_journal_paper_doi               10.1107/S1600536806052949
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H20 N2 O4'
_chemical_formula_moiety         'C20 H20 N2 O4'
_chemical_formula_sum            'C20 H20 N2 O4'
_chemical_formula_weight         352.38
_chemical_name_systematic
;
Ethyl 3-[4-(ethoxycarbonyl)phenyl]-3,4-dihydroquinazoline-6-carboxylate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.622(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.875(9)
_cell_length_b                   7.393(3)
_cell_length_c                   11.529(5)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.935
_cell_volume                     1670.2(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART and GEMINI (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), WinGX-32 (Farrugia, 1999),
POV-Ray (Cason, 2002) and WebLab ViewerPro (Molecular Simulations,
2000)
;
_computing_publication_material
'enCIFer (Version 1.0; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.08
_diffrn_standards_number         39
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3021
_reflns_number_total             4288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1670.2(13)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               2211778
_cod_database_fobs_code          2211778