(<i>S</i>)-3-Dimethylamino-2-{(4<i>S</i>,5<i>R</i>)-5-[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2-hydroxypropanoic acid
Jenkinson, Sarah F.; Hotchkiss, David J.; Cowley, Andrew R.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 64 (2008) o294–o295; doi:10.1107/S1600536807066676

data_2216975
_publ_section_title
;(<i>S</i>)-3-Dimethylamino-2-{(4<i>S</i>,5<i>R</i>)-5-[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2-hydroxypropanoic
 acid
;
_journal_coeditor_code           CF2175
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o294
_journal_page_last               o295
_journal_paper_doi               10.1107/S1600536807066676
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H27 N1 O7'
_chemical_formula_moiety         'C15 H27 N1 O7'
_chemical_formula_sum            'C15 H27 N O7'
_chemical_formula_weight         333.38
_chemical_name_systematic
;
(S)-3-Dimethylamino-2-{(4S,5R)-5-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-
dimethyl-1,3-dioxolan-4-yl}-2-hydroxypropanoic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 99.1141(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7881(2)
_cell_length_b                   16.7077(4)
_cell_length_c                   17.8572(5)
_cell_measurement_reflns_used    13496
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1705.09(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13496
_diffrn_reflns_theta_full        26.381
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         5.112
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.01
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003152
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[0.462T~0~(x)+0.141T~1~(x)+0.209T~2~(x)]
 where T~i~ are Chebychev polynomials and x = F~c~/F~max~ (Prince, 1982;
 Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0440
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0331
_reflns_number_gt                3474
_reflns_number_total             4000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C15 H27 N1 O7'
_cod_database_code               2216975
_cod_database_fobs_code          2216975