2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone
Boulhaoua, Mohammed; Benchidmi, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 2 (2017) x170559–; doi:10.1107/S2414314617005594

data_1546706
_publ_section_title
;
 2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone
;
_journal_coeditor_code           ZP4013
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170559
_journal_paper_doi               10.1107/S2414314617005594
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H10 Br N3 O3'
_chemical_formula_moiety         'C15 H10 Br N3 O3'
_chemical_formula_sum            'C15 H10 Br N3 O3'
_chemical_formula_weight         360.17
_chemical_melting_point          415
_chemical_name_systematic
;
2-(3-Bromo-5-nitro-1<i>H</i>-indazol-1-yl)-1-phenylethanone
;
_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     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2690(6)
_cell_length_b                   15.6721(7)
_cell_length_c                   7.2136(3)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.695
_cell_measurement_theta_min      2.599
_cell_volume                     1481.50(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL2014 (Sheldrick, 2015a)
;
_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'
_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  0.0429
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            36498
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         2.599
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.5228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2760
_reflns_number_total             3823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp4013sup1.cif
_cod_data_source_block           I
_cod_database_code               1546706
_cod_database_fobs_code          1546706
_shelx_hkl_checksum              18991
_shelx_res_checksum              46765