A supramolecular ladder motif in 2-(2,2,6,6-tetramethylpiperidin-1-yloxy)propane-1,3-diol
Schmittel, Michael; Lal, Mukul; Schlosser, Marc; Deiseroth, Hans-Jörg; Acta Crystallographica Section C 60 (2004) o589–o591; doi:10.1107/S0108270104014647

data_2014188
_publ_section_title
;
 A supramolecular ladder motif in
 2-(2,2,6,6-tetramethylpiperidin-1-yloxy)propane-1,3-diol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o589
_journal_page_last               o591
_journal_paper_doi               10.1107/S0108270104014647
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H25 N O3'
_chemical_formula_moiety         'C12 H25 N O3'
_chemical_formula_sum            'C12 H25 N O3'
_chemical_formula_weight         231.33
_chemical_name_systematic
;
2-(2, 2, 6, 6-Tetramethylpiperidin-1-yloxy)propane-1,3-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.801(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6525(13)
_cell_length_b                   14.6357(8)
_cell_length_c                   6.1793(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.75
_cell_volume                     1322.23(18)
_computing_cell_refinement       'CELL and SELECT in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 1999)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '143 exposures, \D\f=1.4\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15527
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2635
_reflns_number_total             3992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1616.cif
_cod_data_source_block           I
_cod_original_cell_volume        1322.23(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014188