2,4-Dibromo-6-(cyclopropyliminomethyl)phenol
De-Suo Yang; Acta Crystallographica Section E 63 (2007) o3737–o3737; doi:10.1107/S1600536807038494

data_2215235
_publ_section_title
;
 2,4-Dibromo-6-(cyclopropyliminomethyl)phenol
;
_journal_coeditor_code           OM2147
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3737
_journal_page_last               o3737
_journal_paper_doi               10.1107/S1600536807038494
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H9 Br2 N O'
_chemical_formula_moiety         'C10 H9 Br2 N O'
_chemical_formula_sum            'C10 H9 Br2 N O'
_chemical_formula_weight         319.00
_chemical_name_systematic
;
2,4-Dibromo-6-(cyclopropyliminomethyl)phenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                70.85(3)
_cell_angle_beta                 68.62(3)
_cell_angle_gamma                69.69(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1840(18)
_cell_length_b                   11.495(2)
_cell_length_c                   12.265(3)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.4
_cell_volume                     1100.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9324
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    7.334
_exptl_absorpt_correction_T_max  0.3217
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2945
_reflns_number_total             4830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2147.cif
_cod_data_source_block           I
_cod_original_cell_volume        1100.2(4)
_cod_database_code               2215235
_cod_database_fobs_code          2215235