(<i>Z</i>)-2-(4-{[(<i>E</i>)-2-Hydroxybenzylidene]amino}phenyl)-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)phenyl]acrylonitrile
Zhang, Xin; Wu, Zhi-Chao; IUCrData 1 (2016) x161598–; doi:10.1107/S2414314616015984

data_1544275
_publ_section_title
;
 (<i>Z</i>)-2-(4-{[(<i>E</i>)-2-Hydroxybenzylidene]amino}phenyl)-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)phenyl]acrylonitrile
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161598
_journal_paper_doi               10.1107/S2414314616015984
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C32 H35 N3 O5'
_chemical_formula_moiety         'C32 H35 N3 O5'
_chemical_formula_sum            'C32 H35 N3 O5'
_chemical_formula_weight         541.69
_chemical_name_systematic
(<i>Z</i>)-2-(4-{[(<i>E</i>)-2-Hydroxybenzylidene]amino}phenyl)-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)phenyl]acrylonitrile
_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                80.194(3)
_cell_angle_beta                 86.588(3)
_cell_angle_gamma                81.534(3)
_cell_formula_units_Z            2
_cell_length_a                   9.938(2)
_cell_length_b                   10.085(2)
_cell_length_c                   14.230(4)
_cell_measurement_reflns_used    1871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.33
_cell_volume                     1389.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.4394
_exptl_absorpt_correction_T_min  0.3919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.269
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2894
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4074sup1.cif
_cod_data_source_block           I
_cod_database_code               1544275
_cod_database_fobs_code          1544275