3-Chloro-2-ethyl-6-nitro-2<i>H</i>-indazole
Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Minnih, Mohamed Said; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170652–; doi:10.1107/S2414314617006526

data_1546683
_publ_section_title
;
 3-Chloro-2-ethyl-6-nitro-2<i>H</i>-indazole
;
_journal_coeditor_code           SJ4109
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170652
_journal_paper_doi               10.1107/S2414314617006526
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C9 H8 Cl N3 O2'
_chemical_formula_moiety         'C9 H8 Cl N3 O2'
_chemical_formula_sum            'C9 H8 Cl N3 O2'
_chemical_formula_weight         225.63
_chemical_name_systematic
;
3-Chloro-2-ethyl-6-nitro-2<i>H</i>-indazole
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2363(7)
_cell_length_b                   7.4063(5)
_cell_length_c                   12.1247(8)
_cell_measurement_reflns_used    8820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0838
_cell_measurement_theta_min      3.2875
_cell_volume                     941.67(11)
_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, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17539
_diffrn_reflns_theta_full        29.150
_diffrn_reflns_theta_max         29.169
_diffrn_reflns_theta_min         1.942
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0702P)^2^+0.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2183
_reflns_number_total             2543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4109sup1.cif
_cod_data_source_block           I
_cod_database_code               1546683
_cod_database_fobs_code          1546683
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              93836
_shelx_res_checksum              36411