Crystal structure of 2-hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate
Nichol, Gary S.; Frost, Jamie M.; Sanz, Sergio; Brechin, Euan K.; Acta Crystallographica Section E 71 (2015) o186–o187; doi:10.1107/S2056989015002418

data_2240433
_publ_section_title
;
 Crystal structure of
 2-hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium
 acetate monohydrate
;
_journal_coeditor_code           HB7350
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o186
_journal_page_last               o187
_journal_paper_doi               10.1107/S2056989015002418
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H23 N2 O4 +, C2 H3 O2 -, H2 O'
_chemical_formula_moiety         'C14 H23 N2 O4 +, C2 H3 O2 -, H2 O'
_chemical_formula_sum            'C16 H28 N2 O7'
_chemical_formula_weight         360.40
_chemical_name_common
;
3-((Bis(2-hydroxyethyl)amino)methyl)-2-hydroxy-5-methylsalicylaldoxime
;
_chemical_name_systematic
'2-Hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate'
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.593(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4338(5)
_cell_length_b                   10.4786(3)
_cell_length_c                   12.4045(4)
_cell_measurement_reflns_used    10187
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.1790
_cell_measurement_theta_min      3.4610
_cell_volume                     1837.86(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38067
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.118
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.3829
_exptl_crystal_size_min          0.1776
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.9291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                4362
_reflns_number_total             5542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7350sup1.cif
_cod_data_source_block           I
_cod_database_code               2240433
_cod_database_fobs_code          2240433
_shelx_hkl_checksum              54766
_shelx_res_checksum              43884