1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone
Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x160939–; doi:10.1107/S2414314616009391

data_1543474
_publ_section_title
;
 1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone
;
_journal_coeditor_code           ZQ4008
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160939
_journal_paper_doi               10.1107/S2414314616009391
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H7 N3 O3'
_chemical_formula_moiety         'C9 H7 N3 O3'
_chemical_formula_sum            'C9 H7 N3 O3'
_chemical_formula_weight         205.18
_chemical_name_systematic
;
1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                113.0200(10)
_cell_angle_beta                 91.404(2)
_cell_angle_gamma                118.350(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6004(3)
_cell_length_b                   7.9200(3)
_cell_length_c                   9.3621(3)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2857
_cell_measurement_theta_min      5.3157
_cell_volume                     440.83(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3385
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.278
_diffrn_reflns_theta_min         5.315
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.218
_refine_ls_extinction_coef       0.043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0655P)^2^+0.0862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1456
_reflns_number_total             1641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4008sup1.cif
_cod_data_source_block           I
_cod_database_code               1543474
_cod_database_fobs_code          1543474
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              51000
_shelx_res_checksum              61842