3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole
Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x171837–; doi:10.1107/S2414314617018375

data_1548684
_publ_section_title
;
 3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole
;
_journal_coeditor_code           HB4194
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x171837
_journal_paper_doi               10.1107/S2414314617018375
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H8 Br N3 O2'
_chemical_formula_moiety         'C10 H8 Br N3 O2'
_chemical_formula_sum            'C10 H8 Br N3 O2'
_chemical_formula_weight         282.10
_chemical_name_systematic
;
3-Bromo-6-nitro-1-(prop-2-en-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.086(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5971(4)
_cell_length_b                   9.9501(5)
_cell_length_c                   28.5690(13)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.1909
_cell_measurement_theta_min      3.1059
_cell_volume                     2151.08(18)
_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>SHELXL2016/6</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 0.865
_diffrn_measured_fraction_theta_max 0.852
_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  0.0503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7880
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.284
_diffrn_reflns_theta_min         3.106
_exptl_absorpt_coefficient_mu    5.144
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0535P)^2^+28.3909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                7050
_reflns_number_total             7639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4194sup1.cif
_cod_data_source_block           I
_cod_database_code               1548684
_cod_database_fobs_code          1548684
_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.821
_shelx_hkl_checksum              78813
_shelx_res_checksum              99405