(2S<i>R</i>,3S<i>R</i>,4<i>RS</i>)-<i>tert</i>-Butyl 2,3-dihydroxy 4-(<i>tert</i>-butoxycarbonyl)aminohexanoate
Dagoneau Christelle; Jean-Noël Denis; Christian Philouze; Marie-Thérèse Averbuch-Pouchot; Yannick Vallée; Acta Crystallographica Section E 60 (2004) o510–o512; doi:10.1107/S1600536804004520

data_2203419
_publ_section_title
;
 (2S<i>R</i>,3S<i>R</i>,4<i>RS</i>)-<i>tert</i>-Butyl 2,3-dihydroxy
 4-(<i>tert</i>-butoxycarbonyl)aminohexanoate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o510
_journal_page_last               o512
_journal_paper_doi               10.1107/S1600536804004520
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H31 N O6'
_chemical_formula_moiety         'C16 H31 N O6'
_chemical_formula_sum            'C16 H31 N O6'
_chemical_formula_weight         333.42
_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'
_cell_angle_alpha                90
_cell_angle_beta                 107.02(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.077(4)
_cell_length_b                   21.777(5)
_cell_length_c                   10.190(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.78
_cell_measurement_theta_min      10.04
_cell_volume                     1926(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'teXsan (MSC, 1992--1997)'
_computing_molecular_graphics
;
'ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997)
and CAMERON (Watkin et al., 1993)'
;
_computing_publication_material
;teXsan (Molecular Structure Corporation,
1992--1997)'
;
_computing_structure_refinement
;teXsan (Molecular Structure
Corporation, 1992--1997)'
;
_computing_structure_solution    'SIR92 (Altomare et al.)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6037
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.79
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       prism
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.686
_refine_ls_goodness_of_fit_ref   1.686
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0664
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                3323
_reflns_number_total             5752
_reflns_threshold_expression     I>2.50\s(I)
_cod_data_source_file            dn6121.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203419
_cod_database_fobs_code          2203419