Helical supramolecular assembly of N2,N2')bis[3-(morpholin-4-yl)propyl]-N1,N1'-(1,2-phenylene)dioxalamide dimethyl sulfoxide monosolvate.
González-González, Juan Saulo; Padilla-Martínez, Itzia I; García-Báez, Efrén V; Franco-Hernández, Olivia; Martínez-Martínez, Francisco J; Acta crystallographica. Section C, Crystal structure communications 69 (2013) 66–69; doi:10.1107/S010827011204365X

data_2311606
_publ_section_title
;
 Helical supramolecular assembly of
 N2,N2')bis[3-(morpholin-4-yl)propyl]-N1,N1'-(1,2-phenylene)dioxalamide
 dimethyl sulfoxide monosolvate.
;
_journal_coeditor_code           SF3181
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section C, Crystal structure communications'
_journal_page_first              66
_journal_page_last               69
_journal_paper_doi               10.1107/S010827011204365X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H36 N6 O6, C2 H6 O S'
_chemical_formula_moiety         'C24 H36 N6 O6, C2 H6 O S'
_chemical_formula_sum            'C26 H42 N6 O7 S'
_chemical_formula_weight         582.72
_chemical_name_systematic
;
<i>N^2^</i>,<i>N^2'^</i>-bis[2-(morpholin-4-yl)propyl]-
<i>N^1^</i>,<i>N</i>^1'^-(1,2-phenylene)dioxalamide
dimethyl sulfoxide monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                107.425(2)
_cell_angle_beta                 98.036(2)
_cell_angle_gamma                91.517(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6704(8)
_cell_length_b                   11.0052(10)
_cell_length_c                   16.3277(15)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1468.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(Dwiggins, 1975)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_size_rad          0.1200
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.6256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                5081
_reflns_number_total             5722
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sf3181sup1.cif
_cod_data_source_block           I
_cod_database_code               2311606