Hydrogen bonding in 2-(hydroxymethyl)-1,3-propanediol and <i>N</i>,<i>N</i>'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
Fernandes, Christiane; Wardell, James L.; Skakle, Janet M. S.; Acta Crystallographica Section C 58 (2002) o499–o502; doi:10.1107/S0108270102011800

data_2012902
_publ_section_title
;
 Hydrogen bonding in 2-(hydroxymethyl)-1,3-propanediol and
 <i>N</i>,<i>N</i>'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o499
_journal_page_last               o502
_journal_paper_doi               10.1107/S0108270102011800
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C11 H22 N2 O8'
_chemical_formula_moiety         'C11 H22 N2 O8'
_chemical_formula_sum            'C11 H22 N2 O8'
_chemical_formula_weight         310.31
_chemical_name_systematic
;
N,N'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.700(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6928(11)
_cell_length_b                   5.6610(5)
_cell_length_c                   21.0034(19)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      32.302
_cell_measurement_theta_min      3.6655
_cell_volume                     1388.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;ORTEX in OSCAIL (McArdle, 1994, 2000) and ORTEP-3 for Windows (Farrugia,
 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.453
_diffrn_measured_fraction_theta_max 0.453
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \f-\w
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6754
_diffrn_reflns_theta_full        32.45
_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.92813
_exptl_absorpt_correction_T_min  0.81723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
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_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1186P)^2^+0.6984P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1874
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            sk1567.cif
_cod_data_source_block           VII
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012902
_cod_database_fobs_code          2012902