Straightforward Enantioselective Access to γ-Butyrolactones Bearing an All-Carbon β-Quaternary Stereocenter.
Meninno, Sara; Fuoco, Tiziana; Tedesco, Consiglia; Lattanzi, Alessandra; Organic letters 16 (2014) 4746–4749; doi:10.1021/ol502148a

data_1517900
_publ_section_title
;
 Straightforward Enantioselective Access to \g-Butyrolactones Bearing an
 All-Carbon \b-Quaternary Stereocenter.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4746
_journal_page_last               4749
_journal_paper_doi               10.1021/ol502148a
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H24 Br Cl O6'
_chemical_formula_sum            'C28 H24 Br Cl O6'
_chemical_formula_weight         571.83
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_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 95.626(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.053(2)
_cell_length_b                   6.2308(9)
_cell_length_c                   14.438(2)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9295
_cell_measurement_theta_min      1.4172
_cell_volume                     1258.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2011 (Burla, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.925
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                3058
_reflns_number_total             6047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol502148a_si_002.cif
_cod_data_source_block           5_i
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1517900