3,5-Dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (II), 3,5-dimethyl-6-(<i>N</i>-methyl-4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (III), and 1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazinane-2,4-dione, (IV)
Taycher, Hellena; Shteiman, Vitaly; Botoshansky, Mark; Kaftory, Menahem; Acta Crystallographica Section C 56 (2000) 832–835; doi:10.1107/S0108270100004303

data_2011138
_publ_section_title
;3,5-Dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione,
 (II),
 3,5-dimethyl-6-(<i>N</i>-methyl-4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione,
 (III), and 1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazinane-2,4-dione,
 (IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              832
_journal_page_last               835
_journal_paper_doi               10.1107/S0108270100004303
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C11 H13 N5 O5'
_chemical_formula_weight         295.26
_chemical_name_common            Lena-3h
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.170(4)
_cell_length_b                   10.530(3)
_cell_length_c                   6.972(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      3.2
_cell_volume                     1334.0(6)
_computing_cell_refinement       'Philips PW 1110/20'
_computing_data_collection       'Philips PW 1110/20 (Philips, 1973)'
_computing_data_reduction        'PROCN (Philips, 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device       'Philips PW 1100 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0503
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1339
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         .203
_refine_diff_density_min         -.197
_refine_ls_extinction_coef       .024(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          .0676
_refine_ls_R_factor_gt           .0487
_refine_ls_shift/su_max          .030
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.9787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1297
_reflns_number_gt                1152
_reflns_number_total             1339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1458.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C11 H11 N5 O4 , H2 O'
_cod_database_code               2011138
_cod_database_fobs_code          2011138