1-(Benzotriazol-1-yl)-2-bromoethanone
Asiri, Abdullah M.; Abo-Dya, Nader E.; Arshad, Muhammad Nadeem; Shafiq, Muhammad; Acta Crystallographica Section E 68 (2012) o3179–; doi:10.1107/S1600536812042900

data_2236561
_publ_section_title
;
 1-(Benzotriazol-1-yl)-2-bromoethanone
;
_journal_coeditor_code           PV2595
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3179
_journal_paper_doi               10.1107/S1600536812042900
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H6 Br N3 O'
_chemical_formula_moiety         'C8 H6 Br N3 O'
_chemical_formula_sum            'C8 H6 Br N3 O'
_chemical_formula_weight         240.07
_chemical_name_systematic
;
1-(Benzotriazol-1-yl)-2-bromoethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.468(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4815(4)
_cell_length_b                   4.72070(10)
_cell_length_c                   15.4780(5)
_cell_measurement_reflns_used    2295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.9555
_cell_measurement_theta_min      3.6389
_cell_volume                     886.91(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and X-SEED (Barbour, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Agilent SuperNova Dual (Cu at zero) Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4362
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         76.20
_diffrn_reflns_theta_min         4.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.019
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.2835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+0.0945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                1507
_reflns_number_total             1833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2595.cif
_cod_data_source_block           I
_cod_original_cell_volume        886.91(4)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2236561
_cod_database_fobs_code          2236561