7,7-Dimethyl-5-phenyl-10-(2-thienyl)-7,8-dihydro-5<i>H</i>-indeno[1,2-<i>b</i>]quinoline-9,11(6<i>H</i>,10<i>H</i>)-dione dimethylformamide hemisolvate
Weijun Zhu; Chunmei Li; Yan Xiang; Acta Crystallographica Section E 63 (2007) o3910–o3910; doi:10.1107/S1600536807041621

data_2215168
_publ_section_title
;7,7-Dimethyl-5-phenyl-10-(2-thienyl)-7,8-dihydro-5<i>H</i>-indeno[1,2-<i>b</i>]quinoline-9,11(6<i>H</i>,10<i>H</i>)-dione
 dimethylformamide hemisolvate
;
_journal_coeditor_code           HK2311
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3910
_journal_page_last               o3910
_journal_paper_doi               10.1107/S1600536807041621
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H23 N O2 S, 0.5C3 H7 N O'
_chemical_formula_moiety         'C28 H23 N O2 S, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C29.5 H26.5 N1.5 O2.5 S'
_chemical_formula_weight         474.08
_chemical_melting_point          504.0(10)
_chemical_name_systematic
;
7,7-Dimethyl-5-phenyl-10-(2-thienyl)-7,8-dihydro-5H-indeno[1,2-b]quinoline-\
9,11(6H,10H)-dione dimethylformamide hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.041(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.081(2)
_cell_length_b                   9.4381(14)
_cell_length_c                   35.102(3)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.669
_cell_measurement_theta_min      2.235
_cell_volume                     4993.1(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_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 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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25441
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+5.7834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                3935
_reflns_number_total             8790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2311.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '503-505' was changed to '504.0(10)'
- 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 '503-505' was changed to '504.0(10)'
- 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_cell_volume        4992.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29.5 H26.5 N1.5 O2.5 S1'
_cod_database_code               2215168
_cod_database_fobs_code          2215168