6-Ethyl-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
Muthukumaran, J.; Parthiban, A.; Surya Prakash Rao, H.; Krishna, R.; Acta Crystallographica Section E 68 (2012) o180–o181; doi:10.1107/S1600536811053554

data_2233240
_publ_section_title
;
 6-Ethyl-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
;
_journal_coeditor_code           LH5388
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o180
_journal_page_last               o181
_journal_paper_doi               10.1107/S1600536811053554
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H15 N3 O5'
_chemical_formula_moiety         'C13 H15 N3 O5'
_chemical_formula_sum            'C13 H15 N3 O5'
_chemical_formula_weight         293.28
_chemical_name_systematic
;
6-Ethyl-<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                73.484(9)
_cell_angle_beta                 71.728(11)
_cell_angle_gamma                83.234(9)
_cell_formula_units_Z            2
_cell_length_a                   8.2538(10)
_cell_length_b                   9.0431(9)
_cell_length_c                   10.3323(12)
_cell_measurement_reflns_used    1935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0721
_cell_measurement_theta_min      2.7332
_cell_volume                     701.75(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1377P)^2^+0.1022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                1520
_reflns_number_total             2463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5388.cif
_cod_data_source_block           I
_cod_original_cell_volume        701.75(14)
_cod_database_code               2233240
_cod_database_fobs_code          2233240