The same and not the same. Similarities and differences in the resolution of trans-chrysanthemic acid of industrial origin by the enantiomers of some threo-1-aryl-2-dimethylamino-1,3-propanediols
Rosini, Goffredo; Ayoub, Claudia; Borzatta, Valerio; Marotta, Emanuela; Mazzanti, Andrea; Righi, Paolo; Green Chemistry 9 (2007) 441–; doi:10.1039/b615785h

data_7202586
_publ_section_title
;
 The same and not the same. Similarities and differences in the
 resolution of trans-chrysanthemic acid of industrial origin by the
 enantiomers of some threo-1-aryl-2-dimethylamino-1,3-propanediols
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              441
_journal_paper_doi               10.1039/b615785h
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H20 N O2 S, C10 H15 O2'
_chemical_formula_sum            'C22 H35 N O4 S'
_chemical_formula_weight         409.57
_chemical_melting_point          412.1(10)
_chemical_name_common
;
(1R,2R)-1,3-dihydroxy-N,N-dimethyl-1-(4-
(methylthio)phenyl)propan-2-aminium (1R,3R)-2,2-dimethyl-3-(2-
methylprop-1-enyl)-cyclopropanecarboxylate
;
_chemical_name_systematic
;
(1R,2R)-1,3-dihydroxy-N,N-dimethyl-1-[4-(methylthio)phenyl]propan-
2-aminium (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-
cyclopropanecarboxylate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             23/01/2004
_audit_creation_method           SHELXL-97
_audit_update_record             21/12/2006
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9940(5)
_cell_length_b                   7.8004(4)
_cell_length_c                   15.8597(8)
_cell_measurement_reflns_used    142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.67
_cell_volume                     1186.68(10)
_computing_cell_refinement       'Smart V5.051, Bruker 1998'
_computing_data_collection       'Smart V5.051, Bruker 1998'
_computing_data_reduction        'Saint+ 5.02, Bruker 1998'
_computing_molecular_graphics    'Mercury 1.2.1, CCDC'
_computing_publication_material  'Mercury 1.2.1, CCDC'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(16)
_refine_ls_extinction_coef       0.071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0528
_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^)+(0.1006P)^2^+0.1784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                3822
_reflns_number_total             4144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615785h.txt
_cod_data_source_block           p21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '138-140 C' was changed to
'412.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7202586