1,3-Bis{(<i>E</i>)-[4-(dimethylamino)benzylidene]amino}propan-2-ol: chain structure formation <i>via</i> an O—H···N hydrogen bond
Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 73 (2017) 813–816; doi:10.1107/S2056989017006429

data_2242175
_publ_section_title
;
 1,3-Bis{(<i>E</i>)-[4-(dimethylamino)benzylidene]amino}propan-2-ol: chain
 structure formation <i>via</i> an O---H&#x00B7;&#x00B7;&#x00B7;N hydrogen
 bond
;
_journal_coeditor_code           SJ5528
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              813
_journal_page_last               816
_journal_paper_doi               10.1107/S2056989017006429
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H28 N4 O'
_chemical_formula_moiety         'C21 H28 N4 O'
_chemical_formula_sum            'C21 H28 N4 O'
_chemical_formula_weight         352.47
_chemical_name_systematic
;
1,3-Bis{(<i>E</i>)-[4-(dimethylamino)benzylidene]amino}propan-2-ol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.110(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1456(10)
_cell_length_b                   10.5860(8)
_cell_length_c                   19.974(2)
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.22
_cell_volume                     1918.9(3)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16633
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.660
_diffrn_reflns_theta_min         3.226
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6852
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                3688
_reflns_number_total             6852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5528sup1.cif
_cod_data_source_block           I
_cod_database_code               2242175
_cod_database_fobs_code          2242175
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              52532
_shelx_res_checksum              51090