3-Chloro-1-ethyl-6-nitro-1<i>H</i>-indazole
Mohamed Abdelahi, Mohamed Mokhtar; Sebbar, Nada Kheira; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar; Benchidmi, Mohammed; IUCrData 2 (2017) x170972–; doi:10.1107/S2414314617009725

data_1546675
_publ_section_title
;
 3-Chloro-1-ethyl-6-nitro-1<i>H</i>-indazole
;
_journal_coeditor_code           HB4155
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x170972
_journal_paper_doi               10.1107/S2414314617009725
_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-1-ethyl-6-nitro-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   geom
_atom_sites_solution_primary     dual
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;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
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_cell_length_b                   16.2805(7)
_cell_length_c                   8.3363(3)
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8700
_cell_measurement_theta_min      5.9930
_cell_volume                     1009.19(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0202
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         71.390
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_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.20
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1572
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_reflns_threshold_expression     'I > 2\s(I)'
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