2-[(<i>E</i>)-({3-[(<i>E</i>)-(2-Hydroxybenzylidene)aminomethyl]-1,4-dioxaspiro[4.5]decan-2-yl}methyl)iminomethyl]phenol
Jiang, Yan; Wang, Lili; Bian, Jing; Du, Xiaoying; Sun, Xiaoqiang; Acta Crystallographica Section E 68 (2012) o2296–; doi:10.1107/S1600536812029182

data_2235389
_publ_section_title
;
 2-[(<i>E</i>)-({3-[(<i>E</i>)-(2-Hydroxybenzylidene)aminomethyl]-1,4-dioxaspiro[4.5]decan-2-yl}methyl)iminomethyl]phenol
;
_journal_coeditor_code           BX2417
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2296
_journal_paper_doi               10.1107/S1600536812029182
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H28 N2 O4'
_chemical_formula_moiety         'C24 H28 N2 O4'
_chemical_formula_sum            'C24 H28 N2 O4'
_chemical_formula_weight         408.48
_chemical_name_common
;
2,2'-((1E,1'E)-(((2S,3S)-1,4-dioxaspiro[4.5]decane-2,3-diylbis(methylene))
bis(azanylylidene))bis(methanylylidene))diphenol
;
_chemical_name_systematic
;
2-[(<i>E</i>)-({3-[(<i>E</i>)-(2-Hydroxybenzylidene)aminomethyl]-
1,4-dioxaspiro[4.5]decan-2-yl}methyl)iminomethyl]phenol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.074(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7443(8)
_cell_length_b                   21.558(3)
_cell_length_c                   9.0075(11)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.27
_cell_volume                     1111.1(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6560
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                1522
_reflns_number_total             2102
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2417.cif
_cod_data_source_block           I
_cod_original_cell_volume        1111.1(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235389
_cod_database_fobs_code          2235389