3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione chloroform monosolvate
Riad, Noura M.; Zlotos, Darius P.; Holzgrabe, Ulrike; IUCrData 2 (2017) x170580–; doi:10.1107/S2414314617005806

data_1546666
_publ_section_title
;
 3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
 chloroform monosolvate
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170580
_journal_paper_doi               10.1107/S2414314617005806
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H8 Cl N3 O2, C H Cl3'
_chemical_formula_moiety         'C13 H8 Cl N3 O2, C H Cl3'
_chemical_formula_sum            'C14 H9 Cl4 N3 O2'
_chemical_formula_weight         393.04
_chemical_name_systematic
;
3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione chloroform
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.289(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6382(11)
_cell_length_b                   13.622(3)
_cell_length_c                   20.662(4)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.48
_cell_volume                     1585.6(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), SHELXL2014 (Sheldrick,
2015),
enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip
(2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15463
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.778
_diffrn_reflns_theta_min         1.791
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0529P)^2^+0.6894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2796
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4148sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1585.7(5)
_cod_database_code               1546666
_cod_database_fobs_code          1546666
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              42769
_shelx_res_checksum              95545
_shelxl_version_number           .2013