Crystal structure of 2-(1,3,7,9-tetramethyl-2,4,6,8-tetraoxo-1,2,3,4,6,7,8,9-octahydropyrido[2,3-<i>d</i>:6,5-<i>d</i>']dipyrimidin-5-yl)benzamide dimethylformamide hemisolvate
Ayvazyan, Armen; Acta Crystallographica Section E 70 (2014) 213–215; doi:10.1107/S1600536814020200

data_2239989
_publ_section_title
;
 Crystal structure of
 2-(1,3,7,9-tetramethyl-2,4,6,8-tetraoxo-1,2,3,4,6,7,8,9-octahydropyrido[2,3-<i>d</i>:6,5-<i>d</i>']dipyrimidin-5-yl)benzamide
 dimethylformamide hemisolvate
;
_journal_coeditor_code           HB7283
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              213
_journal_page_last               215
_journal_paper_doi               10.1107/S1600536814020200
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C20 H18 N6 O5, C3 H7 N O'
_chemical_formula_moiety         '2(C20 H18 N6 O5), C3 H7 N O'
_chemical_formula_sum            'C43 H43 N13 O11'
_chemical_formula_weight         917.90
_chemical_name_systematic
;2-(1,3,7,9-Tetramethyl-2,4,6,8-tetraoxo-1,2,3,4,6,7,8,9-octahydropyrido[2,3-<i>d</i>:6,5-<i>d</i>']dipyrimidin-5-yl)benzamide
<i>N</i>,<i>N</i>-dimethylformamide hemisolvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.173(4)
_cell_length_b                   26.173(4)
_cell_length_c                   12.434(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      12.17
_cell_volume                     8518(3)
_computing_cell_refinement
'SETANG in CAD-4 Software (Enraf--Nonius, 1988)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
enCIFer (Allen et al., 2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0153
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6734
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.961
_diffrn_reflns_theta_min         1.556
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       spherical
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          0.16
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.171
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1083 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.2893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                3247
_reflns_number_total             6216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7283sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8517(3)
_cod_database_code               2239989
_cod_database_fobs_code          2239989
_shelx_hkl_checksum              46989
_shelx_res_checksum              49129
_shelxl_version_number           2.014