Racemic 5-(4-chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione–dimethylformamide (1/1) and (5<i>RS</i>,5a<i>S</i><i>R</i>,10b<i>SR</i>)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a,10b-dihydroindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione–dimethylformamide (1/1): chains of rings generated by N—H···O and C—H···π(arene) hydrogen bonds
Low, John N.; Cobo, Justo; Cisneros, Carlos; Quiroga, Jairo; Glidewell, Christopher; Acta Crystallographica Section C 60 (2004) o186–o190; doi:10.1107/S0108270104001489

data_2013874
_publ_section_title
;Racemic
 5-(4-chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione--dimethylformamide
 (1/1) and
 (5<i>RS</i>,5a<i>S</i><i>R</i>,10b<i>SR</i>)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a,10b-dihydroindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione--dimethylformamide
 (1/1): chains of rings generated by N---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o186
_journal_page_last               o190
_journal_paper_doi               10.1107/S0108270104001489
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H14 Cl N3 O3, C3 H7 N O'
_chemical_formula_moiety         'C21 H14 Cl N3 O3, C3 H7 N O'
_chemical_formula_sum            'C24 H21 Cl N4 O4'
_chemical_formula_weight         464.90
_chemical_name_systematic
;
5-(4-Chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-d]pyrimidine-
4,6(3H,5H)-dione--dimethylformamide (1/1)
;
_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                 108.523(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6850(6)
_cell_length_b                   17.6182(12)
_cell_length_c                   12.3774(8)
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      3.06
_cell_volume                     2209.3(2)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (MCardle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_sigmaI/netI    0.1695
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.0104(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2135
_reflns_number_total             4182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1698.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013874
_cod_database_fobs_code          2013874