Convergent assembly of structurally diverse quinazolines.
Crespo, Abel; Coelho, Alberto; Diz, Paula M.; Fernández, Franco; Novoa de Armas, Hector; Sotelo, Eddy; Organic & biomolecular chemistry 9 (2011) 351–357; doi:10.1039/C0OB00608D

data_7151667
_publ_section_title
;
 Convergent assembly of structurally diverse quinazolines.
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              351
_journal_page_last               357
_journal_paper_doi               10.1039/C0OB00608D
_journal_volume                  9
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H10 Cl2 N2 O1'
_chemical_formula_sum            'C16 H10 Cl2 N2 O2'
_chemical_formula_weight         333.16
_chemical_name_common
2,5-dichloro-8-formyl-4(4-methoxyphenyl)quinazoline
_chemical_name_systematic
;
2,5-dichloro-8-formyl-4(4-methoxyphenyl)quinazoline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2007-02-13T14:27:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.628(5)
_cell_angle_beta                 76.938(5)
_cell_angle_gamma                84.323(5)
_cell_formula_units_Z            2
_cell_length_a                   7.753(5)
_cell_length_b                   8.285(5)
_cell_length_c                   11.930(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.6245
_cell_measurement_theta_min      7.1545
_cell_measurement_wavelength     0.71073
_cell_volume                     740.8(7)
_computing_cell_refinement       Dif4
_computing_data_collection       Dif4
_computing_data_reduction        Dif4
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia,
1997)
;
_computing_publication_material
;
WinGX publication routines (Farrugia,
1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4890
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2223
_reflns_number_total             3396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00608D.TXT
_cod_data_source_block           ifix4
_cod_database_code               7151667