1-Chloro-3-(6-nitro-1<i>H</i>-indazol-1-yl)propan-2-ol
Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170637–; doi:10.1107/S241431461700637X

data_1546635
_publ_section_title
;
 1-Chloro-3-(6-nitro-1<i>H</i>-indazol-1-yl)propan-2-ol
;
_journal_coeditor_code           SJ4104
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170637
_journal_paper_doi               10.1107/S241431461700637X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C10 H10 Cl N3 O3'
_chemical_formula_moiety         'C10 H10 Cl N3 O3'
_chemical_formula_sum            'C10 H10 Cl N3 O3'
_chemical_formula_weight         255.66
_chemical_name_systematic
;
1-Chloro-3-(6-nitro-1<i>H</i>-indazol-1-yl)propan-2-ol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.4810(10)
_cell_angle_beta                 90.7550(10)
_cell_angle_gamma                97.3770(10)
_cell_formula_units_Z            2
_cell_length_a                   4.3949(4)
_cell_length_b                   9.9144(8)
_cell_length_c                   13.1376(11)
_cell_measurement_reflns_used    3584
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0162
_cell_measurement_theta_min      2.4209
_cell_volume                     561.19(8)
_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      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10444
_diffrn_reflns_theta_full        28.350
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.568
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.96
_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 yellow'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                1874
_reflns_number_total             2790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4104sup1.cif
_cod_data_source_block           I
_cod_database_code               1546635
_cod_database_fobs_code          1546635
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              88911
_shelx_res_checksum              13081