(4<i>R</i>)-4-Hydroxy-1-[(2<i>S</i>)-2-hydroxydodecyl]-<small>L</small>-proline monohydrate
Christian Peifer; Oliver Werz; Daniel Poeckel; Schollmeyer, Dieter; Stefan Laufer; Acta Crystallographica Section E 62 (2006) o5138–o5140; doi:10.1107/S1600536806042930

data_2210897
_publ_section_title
;(4<i>R</i>)-4-Hydroxy-1-[(2<i>S</i>)-2-hydroxydodecyl]-<small>L</small>-proline
 monohydrate
;
_journal_coeditor_code           BT2198
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5138
_journal_page_last               o5140
_journal_paper_doi               10.1107/S1600536806042930
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H33 N O4, H2 O'
_chemical_formula_moiety         'C17 H33 N O4, H2 O'
_chemical_formula_sum            'C17 H35 N O5'
_chemical_formula_weight         333.46
_chemical_melting_point          168
_chemical_name_common
;
(4R)-4-Hydroxy-1-[(2S)-2-hydroxydodecyl]-L-proline monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4341(2)
_cell_length_b                   7.8324(2)
_cell_length_c                   46.6831(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      43
_cell_measurement_theta_min      35
_cell_volume                     1986.93(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            4012
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.257
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to agree with that
of (2S,4R)-4-hydroxyproline. The Flack parameter was calculated according
to Flack (Flack, 1983).
;
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0762P)^2^+0.303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1266
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                1932
_reflns_number_total             2261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2198.cif
_cod_data_source_block           I
_cod_database_code               2210897
_cod_database_fobs_code          2210897