Chemoselective alcoholysis of lactide mediated by a magnesium catalyst: an efficient route to alkyl lactyllactate.
Grala, Agnieszka; Ejfler, Jolanta; Jerzykiewicz, Lucjan B.; Sobota, Piotr; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4042–4044; doi:10.1039/c1dt10087d

data_7015782
_publ_section_title
;
 Chemoselective alcoholysis of lactide mediated by a magnesium
 catalyst: an efficient route to alkyl lactyllactate.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4042
_journal_page_last               4044
_journal_paper_doi               10.1039/c1dt10087d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H72 Mg N2 O2'
_chemical_formula_sum            'C44 H72 Mg N2 O2'
_chemical_formula_weight         685.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 90.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.324(5)
_cell_length_b                   11.954(4)
_cell_length_c                   21.154(6)
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4127(2)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K. 2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27609
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0496P)^2^+0.6425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                3384
_reflns_number_total             4976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10087d.txt
_cod_data_source_block           C44H72MgN2O2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7015782