Crystal structure of 3-chloro-1-methyl-5-nitro-1<i>H</i>-indazole
Kouakou, Assoman; Rakib, El Mostapha; Chigr, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o834–o835; doi:10.1107/S2056989015018411

data_2241194
_publ_section_title
;
 Crystal structure of 3-chloro-1-methyl-5-nitro-1<i>H</i>-indazole
;
_journal_coeditor_code           ZP2019
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o834
_journal_page_last               o835
_journal_paper_doi               10.1107/S2056989015018411
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H6 Cl N3 O2'
_chemical_formula_moiety         'C8 H6 Cl N3 O2'
_chemical_formula_sum            'C8 H6 Cl N3 O2'
_chemical_formula_weight         211.61
_chemical_melting_point          471
_chemical_name_systematic
;
3-Chloro-1-methyl-5-nitro-1<i>H</i>-indazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.130(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8273(2)
_cell_length_b                   14.678(6)
_cell_length_c                   15.549(6)
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.699
_cell_measurement_theta_min      2.635
_cell_volume                     868.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Ortep-3  (Burnett & Johnson, 1996; Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method       '\f and \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  0.0276
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.635
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0484P)^2^+0.5276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1963
_reflns_number_total             2243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        868.5(6)
_cod_database_code               2241194
_cod_database_fobs_code          2241194
_shelx_hkl_checksum              35535
_shelx_res_checksum              38037