1-Ethyl-5-nitro-1<i>H</i>-indazole
Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x160567–; doi:10.1107/S2414314616005678

data_1543087
_publ_section_title
;
 1-Ethyl-5-nitro-1<i>H</i>-indazole
;
_journal_coeditor_code           TK4008
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160567
_journal_paper_doi               10.1107/S2414314616005678
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H9 N3 O2'
_chemical_formula_moiety         'C9 H9 N3 O2'
_chemical_formula_sum            'C9 H9 N3 O2'
_chemical_formula_weight         191.19
_chemical_name_systematic
;
1-Ethyl-5-nitro-1<i>H</i>-indazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.75630(10)
_cell_length_b                   11.2307(2)
_cell_length_c                   11.7323(3)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2493
_cell_measurement_theta_min      5.4527
_cell_volume                     890.22(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</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6805
_diffrn_reflns_theta_full        72.200
_diffrn_reflns_theta_max         72.243
_diffrn_reflns_theta_min         5.453
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0501P)^2^+0.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1689
_reflns_number_total             1751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4008sup1.cif
_cod_data_source_block           I
_cod_database_code               1543087
_cod_database_fobs_code          1543087
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              26157
_shelx_res_checksum              31286