Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent
Poornima Devi, Ponnusamy; Kalaivani, Doraisamyraja; Acta Crystallographica Section E 72 (2016) 620–623; doi:10.1107/S2056989016005247

data_2241636
_publ_section_title
;
 Crystal structure of creatininium
 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential
 anticonvulsant agent
;
_journal_coeditor_code           SU5291
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              620
_journal_page_last               623
_journal_paper_doi               10.1107/S2056989016005247
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C4 H8 N3 O +, C12 H9 N4 O7 -, H2 O'
_chemical_formula_moiety         'C12 H9 N4 O7, C4 H8 N3 O, H2 O'
_chemical_formula_sum            'C16 H19 N7 O9'
_chemical_formula_weight         453.38
_chemical_name_common
;
Creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate
;
_chemical_name_systematic
;2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>- imidazol-3-ium
5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 100.420(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6926(3)
_cell_length_b                   7.3093(2)
_cell_length_c                   20.6213(5)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.96
_cell_volume                     1881.57(9)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0367
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32561
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.805
_diffrn_reflns_theta_min         2.962
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3586
_reflns_number_total             5338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5291sup1.cif
_cod_data_source_block           I
_cod_database_code               2241636
_shelx_hkl_checksum              30723
_shelx_res_checksum              94302
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241636