Stereocontrolled synthesis of cyclopropanol amino acids from allylic sulfones: conformationally restricted building blocks.
Díez, David; Garcia, P.; Marcos, Isidro S.; Garrido, N. M.; Basabe, P.; Broughton, Howard B.; Urones, Julio G.; Organic letters 5 (2003) 3687–3690; doi:10.1021/ol035451d

data_1507372
_publ_section_title
;
 Stereocontrolled synthesis of cyclopropanol amino acids from allylic
 sulfones: conformationally restricted building blocks.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              3687
_journal_page_last               3690
_journal_paper_doi               10.1021/ol035451d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C13 H16 O4 S'
_chemical_formula_weight         268.32
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.604(2)
_cell_length_b                   8.287(2)
_cell_length_c                   10.110(2)
_cell_measurement_temperature    293(2)
_cell_volume                     688.8(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       CRYSOM
_computing_data_reduction        XRAY80
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seifert XRD 3003 SC'
_diffrn_measurement_method       2theta-omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
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_exptl_absorpt_coefficient_mu    0.239
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_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
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_refine_diff_density_max         1.267
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.20(32)
_refine_ls_extinction_coef       0.1252(504)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.080
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_refine_ls_number_reflns         1105
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_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2733
_refine_ls_wR_factor_obs         0.2620
_reflns_number_observed          1031
_reflns_number_total             1111
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol035451dsi20030731_113705.cif
_cod_data_source_block           finray
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        688.8(2)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1507372