Crystal structure of <i>N</i>-(7-dibromomethyl-5-methyl-1,8-naphthyridin-2-yl)benzamide–pyrrolidine-2,5-dione (1/1)
Wang, Bang Zhong; Zhou, Jun Ping; Zhou, Yong; Luo, Jian Song; Yang, Jun Jie; Chi, Shao M.ing; Acta Crystallographica Section E 73 (2017) 1–3; doi:10.1107/S2056989016019034

data_2020683
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(7-dibromomethyl-5-methyl-1,8-naphthyridin-2-yl)benzamide--pyrrolidine-2,5-dione
 (1/1)
;
_journal_coeditor_code           WM5334
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1
_journal_page_last               3
_journal_paper_doi               10.1107/S2056989016019034
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C17 H13 Br2 N3 O1, C4 H5 N O2'
_chemical_formula_moiety         'C17 H13 Br2 N3 O1, C4 H5 N O2'
_chemical_formula_sum            'C21 H18 Br2 N4 O3'
_chemical_formula_weight         534.21
_chemical_name_systematic
'<i>N</i>-(7-Dibromomethyl-5-methyl-1,8-naphthyridin-2-yl)benzamide--pyrrolidine-2,5-dione (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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6931(19)
_cell_length_b                   15.699(3)
_cell_length_c                   14.614(3)
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.09
_cell_volume                     2102.8(8)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.1247
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16558
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  0.4315
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR </i>; Higashi, 1995)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                2010
_reflns_number_total             4129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5334sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020683.cif.'
_cod_original_cell_volume        2103.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020683
_cod_database_fobs_code          2020683