Dimethyl <i>cis</i>-4-hydroxymethylpiperidine-2,6-dicarboxylate
Hartung, Jens; Stapf, Georg; Bergsträsser, Uwe; Acta Crystallographica Section E 66 (2010) o1013–; doi:10.1107/S1600536810010925

data_2225898
_publ_section_title
;
 Dimethyl <i>cis</i>-4-hydroxymethylpiperidine-2,6-dicarboxylate
;
_journal_coeditor_code           IM2176
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1013
_journal_paper_doi               10.1107/S1600536810010925
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H17 N O5'
_chemical_formula_moiety         'C10 H17 N O5'
_chemical_formula_sum            'C10 H17 N O5'
_chemical_formula_weight         231.25
_chemical_name_common
'4-Hydroxymethyl-piperidine-2,6-dicarboxylic acid dimethyl ester'
_chemical_name_systematic
;
Dimethyl <i>cis</i>-4-hydroxymethylpiperidine-2,6-dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.503(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1403(4)
_cell_length_b                   7.9153(3)
_cell_length_c                   16.0199(6)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1448
_cell_measurement_theta_min      3.5750
_cell_volume                     1158.97(8)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'ORTEP-3 (Version 1.08; Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9123
_diffrn_reflns_theta_full        31.06
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                1862
_reflns_number_total             3542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225898
_cod_database_fobs_code          2225898