Crystal structures of 4-chlorophenyl <i>N</i>-(3,5-dinitrophenyl)carbamate and phenyl <i>N</i>-(3,5-dinitrophenyl)carbamate
Raja, Rajamani; Sathiyaraj, Subramaniyan; Ali, B. Mohamad; Nasar, A. Sultan; Acta Crystallographica Section E 71 (2015) 744–747; doi:10.1107/S2056989015010245

data_2240804
_publ_section_title
;
 Crystal structures of 4-chlorophenyl
 <i>N</i>-(3,5-dinitrophenyl)carbamate and phenyl
 <i>N</i>-(3,5-dinitrophenyl)carbamate
;
_journal_coeditor_code           SU5141
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              744
_journal_page_last               747
_journal_paper_doi               10.1107/S2056989015010245
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H9 N3 O6'
_chemical_formula_moiety         'C13 H9 N3 O6'
_chemical_formula_sum            'C13 H9 N3 O6'
_chemical_formula_weight         303.23
_chemical_name_systematic
;
Phenyl <i>N</i>-(3,5-dinitrophenyl)carbamate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 91.673(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2549(4)
_cell_length_b                   8.8717(4)
_cell_length_c                   12.1470(5)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     1320.08(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11395
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.662
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0617P)^2^+0.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2355
_reflns_number_total             2925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5141sup1.cif
_cod_data_source_block           II
_cod_database_code               2240804
_cod_database_fobs_code          2240804
_shelx_hkl_checksum              14281
_shelx_res_checksum              85669
_shelxl_version_number           2014/6