3-Chloro-6-nitro-1-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-indazole
Mohamed Abdelahi, Mohamed Mokhtar; Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170146–; doi:10.1107/S2414314617001468

data_1545479
_publ_section_title
;
 3-Chloro-6-nitro-1-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-indazole
;
_journal_coeditor_code           HB4116
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170146
_journal_paper_doi               10.1107/S2414314617001468
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H23 Cl N6 O2'
_chemical_formula_moiety         'C18 H23 Cl N6 O2'
_chemical_formula_sum            'C18 H23 Cl N6 O2'
_chemical_formula_weight         390.87
_chemical_name_systematic
3-Chloro-6-nitro-1-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.725(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3512(9)
_cell_length_b                   14.9091(5)
_cell_length_c                   10.7525(3)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.0989
_cell_measurement_theta_min      3.5612
_cell_volume                     3979.3(2)
_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      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0681
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22444
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         70.205
_diffrn_reflns_theta_min         3.458
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.7954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                5327
_reflns_number_total             7460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4116sup1.cif
_cod_data_source_block           I
_cod_database_code               1545479
_cod_database_fobs_code          1545479
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              13768
_shelx_res_checksum              97049