6,8-Dichloro-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
Muthukumaran, J.; Parthiban, A.; Kannan, M.; Rao, H. Surya Prakash; Krishna, R.; Acta Crystallographica Section E 67 (2011) o898–o899; doi:10.1107/S1600536811009366

data_2229897
_publ_section_title
;
 6,8-Dichloro-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
;
_journal_coeditor_code           ZQ2089
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o898
_journal_page_last               o899
_journal_paper_doi               10.1107/S1600536811009366
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H9 Cl2 N3 O5'
_chemical_formula_moiety         'C11 H9 Cl2 N3 O5'
_chemical_formula_sum            'C11 H9 Cl2 N3 O5'
_chemical_formula_weight         334.11
_chemical_melting_point          485.65
_chemical_name_systematic
;
6,8-dichloro-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.017(7)
_cell_angle_beta                 72.609(7)
_cell_angle_gamma                87.579(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7426(7)
_cell_length_b                   9.2727(7)
_cell_length_c                   9.3420(7)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.7
_cell_volume                     677.68(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15150
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2072
_reflns_number_total             2385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2089.cif
_cod_data_source_block           I
_cod_original_cell_volume        677.68(9)
_cod_database_code               2229897
_cod_database_fobs_code          2229897