8-(4-Fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,9,10,11,12-hexahydro-5<i>H</i>-quinolino[1,2-<i>a</i>]quinazoline-7-carbonitrile dimethylformamide solvate
Hong Jiang; Chunmei Li; Longji Cao; Dianxiang Zhou; Acta Crystallographica Section E 63 (2007) o4133–o4133; doi:10.1107/S1600536807045643

data_2215547
_publ_section_title
;8-(4-Fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,9,10,11,12-hexahydro-5<i>H</i>-quinolino[1,2-<i>a</i>]quinazoline-7-carbonitrile
 dimethylformamide solvate
;
_journal_coeditor_code           HK2326
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4133
_journal_page_last               o4133
_journal_paper_doi               10.1107/S1600536807045643
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H20 F N3 O2, C3 H7 N O'
_chemical_formula_moiety         'C25 H20 F N3 O2, C3 H7 N O'
_chemical_formula_sum            'C28 H27 F N4 O3'
_chemical_formula_weight         486.54
_chemical_melting_point          534.5(5)
_chemical_name_systematic
;
8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,9,10,11,12-hexahydro-5H-
quinolino[1,2-a]quinazoline-7-carbonitrile dimethylformamide solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.122(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.140(15)
_cell_length_b                   11.701(5)
_cell_length_c                   11.780(5)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.707
_cell_measurement_theta_min      2.459
_cell_volume                     4851(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1605
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12335
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                1649
_reflns_number_total             4262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2326.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '534-535' was changed to '534.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '534-535' was changed to '534.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215547
_cod_database_fobs_code          2215547