Crystal structure of 3-[({2-[bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde
Fonseca, Alexandra S.; Bortoluzzi, Adailton J.; Acta Crystallographica Section E 70 (2014) 562–565; doi:10.1107/S1600536814024465

data_2240244
_publ_section_title
;
 Crystal structure of
 3-[({2-[bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              562
_journal_page_last               565
_journal_paper_doi               10.1107/S1600536814024465
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C32 H34 N2 O5'
_chemical_formula_moiety         'C32 H34 N2 O5'
_chemical_formula_sum            'C32 H34 N2 O5'
_chemical_formula_weight         526.61
_chemical_name_systematic
3-[({2-[Bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde
_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           SHELXL-97
_cell_angle_alpha                113.549(2)
_cell_angle_beta                 98.381(2)
_cell_angle_gamma                99.451(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1635(5)
_cell_length_b                   11.0440(6)
_cell_length_c                   13.5439(7)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.35
_cell_volume                     1336.64(12)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17177
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0806P)^2^+0.2575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                5175
_reflns_number_total             8122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5739sup1.cif
_cod_data_source_block           I
_cod_database_code               2240244
_cod_database_fobs_code          2240244