3-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)methylideneaminomethyl]cyclohexanecarboxylic acid
Shuja, Shaukat; Ali, Saqib; Khalid, Nasir; Parvez, Masood; Acta Crystallographica Section E 63 (2007) o879–o880; doi:10.1107/S1600536807002681

data_2212294
_publ_section_title
;3-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)methylideneaminomethyl]cyclohexanecarboxylic
 acid
;
_journal_coeditor_code           LH2295
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o879
_journal_page_last               o880
_journal_paper_doi               10.1107/S1600536807002681
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H18 Br N O3'
_chemical_formula_moiety         'C15 H18 Br N O3'
_chemical_formula_sum            'C15 H18 Br N O3'
_chemical_formula_weight         340.21
_chemical_name_systematic
;
3-[(E)-(5-Bromo-2-hydroxyphenyl)methylideneaminomethyl]cyclohexanecarboxylic
acid
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.437(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.786(3)
_cell_length_b                   12.589(5)
_cell_length_c                   12.475(4)
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.7
_cell_volume                     1488.3(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6399
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.77
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.042P)^2^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2581
_reflns_number_total             3364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212294
_cod_database_fobs_code          2212294