(2<i>R</i>*,6<i>S</i>*)-<i>tert</i>-Butyl 2,6-bis(hydroxymethyl)morpholine-4-carboxylate
Chen, Qian; Li, Bojun; Xia, Guangxin; Acta Crystallographica Section E 66 (2010) o1623–; doi:10.1107/S1600536810017599

data_2226390
_publ_section_title
;
 (2<i>R</i>*,6<i>S</i>*)-<i>tert</i>-Butyl
 2,6-bis(hydroxymethyl)morpholine-4-carboxylate
;
_journal_coeditor_code           CV2712
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1623
_journal_paper_doi               10.1107/S1600536810017599
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H21 N O5'
_chemical_formula_moiety         'C11 H21 N O5'
_chemical_formula_sum            'C11 H21 N O5'
_chemical_formula_weight         247.29
_chemical_name_systematic
;
(2<i>R</i>*,6<i>S</i>*)-<i>tert</i>-Butyl
2,6-bis(hydroxymethyl)morpholine-4-carboxylate
;
_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                 107.612(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.909(3)
_cell_length_b                   5.6643(8)
_cell_length_c                   22.510(3)
_cell_measurement_reflns_used    1734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.475
_cell_measurement_theta_min      4.547
_cell_volume                     2662.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6675
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+0.9544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                1699
_reflns_number_total             2476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2712.cif
_cod_data_source_block           I
_cod_original_cell_volume        2662.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226390
_cod_database_fobs_code          2226390