5-Nitro-1-(prop-2-yn-1-yl)-1<i>H</i>-indazole
Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x160480–; doi:10.1107/S2414314616004806

data_1542936
_publ_section_title
;
 5-Nitro-1-(prop-2-yn-1-yl)-1<i>H</i>-indazole
;
_journal_coeditor_code           ZQ4005
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160480
_journal_paper_doi               10.1107/S2414314616004806
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H7 N3 O2'
_chemical_formula_moiety         'C10 H7 N3 O2'
_chemical_formula_sum            'C10 H7 N3 O2'
_chemical_formula_weight         201.19
_chemical_name_systematic
;
5-Nitro-1-(prop-2-yn-1-yl)-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.01050(10)
_cell_length_b                   21.0705(7)
_cell_length_c                   10.7451(4)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.3939
_cell_measurement_theta_min      4.1964
_cell_volume                     902.47(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016) and CELL_NOW (Sheldrick, 2008a)
;
_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, 2008b)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_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  0.0450
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       -2
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11748
_diffrn_reflns_theta_full        68.500
_diffrn_reflns_theta_max         72.386
_diffrn_reflns_theta_min         4.196
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.0086(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0769P)^2^+0.2542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1561
_reflns_number_total             1747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4005sup1.cif
_cod_data_source_block           I
_cod_database_code               1542936
_cod_database_fobs_code          1542936
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              89142
_shelx_res_checksum              88636