(<i>S</i>,<i>S</i>)-Lactoyllactic acid and (<i>S</i>,<i>S</i>,<i>S</i>)-lactoyllactoyllactic acid
Lutz, Martin; van Krieken, Jan; Acta Crystallographica Section C 66 (2010) o401–o405; doi:10.1107/S0108270110026193

data_2017740
_publ_section_title
;
 (<i>S</i>,<i>S</i>)-Lactoyllactic acid and
 (<i>S</i>,<i>S</i>,<i>S</i>)-lactoyllactoyllactic acid
;
_journal_coeditor_code           BM3098
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o401
_journal_page_last               o405
_journal_paper_doi               10.1107/S0108270110026193
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H10 O5'
_chemical_formula_moiety         'C6 H10 O5'
_chemical_formula_sum            'C6 H10 O5'
_chemical_formula_weight         162.14
_chemical_name_systematic
;
(<i>S</i>,<i>S</i>)-2-[(2-Hydroxypropanoyl)oxy]propanoic acid
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.94437(7)
_cell_length_b                   11.71472(17)
_cell_length_c                   16.82348(12)
_cell_measurement_reflns_used    62696
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.03
_cell_measurement_theta_min      1.74
_cell_volume                     1565.70(3)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
EVAL15 (Schreurs <i>et al.</i>,  2010) and SADABS (Sheldrick,
2008a)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'manual editing of CIF from SHELXL97  (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69491
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3674
_reflns_number_total             3856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3098.cif
_cod_data_source_block           I
_cod_database_code               2017740
_cod_database_fobs_code          2017740