4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol
Samoľová, Erika; Dehno Khalaji, Aliakbar; Eigner, Václav; IUCrData 6 (2021) x210335–; doi:10.1107/S2414314621003357

data_1561637
_publ_section_title
;
 4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol
;
_journal_coeditor_code           BT4109
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x210335
_journal_paper_doi               10.1107/S2414314621003357
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C11 H15 Br1 N2 O2'
_chemical_formula_moiety         'C11 H15 Br1 N2 O2'
_chemical_formula_sum            'C11 H15 Br N2 O2'
_chemical_formula_weight         287.2
_chemical_name_systematic
;
4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.497(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0518(2)
_cell_length_b                   27.7837(7)
_cell_length_c                   6.9028(2)
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    94.98(10)
_cell_measurement_theta_max      75.39
_cell_measurement_theta_min      6.35
_cell_volume                     1160.60(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg, 1999)
;
_computing_structure_refinement
;
Jana2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014), <i>MCE</i>
(Rohl\'i\<cek & Hu\<s\'ak, 2007)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, (2007)
;
_diffrn_ambient_temperature      94.98
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8118
_diffrn_reflns_theta_full        75.51
_diffrn_reflns_theta_max         75.51
_diffrn_reflns_theta_min         6.37
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.741
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6434
_exptl_crystal_description       platelet
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details
;
Flack (1983), 2215 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.3377
_refine_ls_goodness_of_fit_ref   2.3049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    103
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                4488
_reflns_number_total             4637
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt4109sup1.cif
_cod_data_source_block           I
_cod_database_code               1561637
_cod_database_fobs_code          1561637