Development of a new family of chiral auxiliaries.
Gelat, Fabien; Richard, Vincent; Berger, Olivier; Montchamp, Jean-Luc; Organic letters 17 (2015) 1819–1821; doi:10.1021/acs.orglett.5b00278

data_1554810
_publ_section_title
;
 Development of a new family of chiral auxiliaries.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1819
_journal_page_last               1821
_journal_paper_doi               10.1021/acs.orglett.5b00278
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C24 H22 O3'
_chemical_formula_weight         358.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.994(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.8194(8)
_cell_length_b                   23.1341(13)
_cell_length_c                   17.3079(10)
_cell_measurement_temperature    100.(2)
_cell_volume                     5731.7(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16975
_diffrn_reflns_theta_full        33.23
_diffrn_reflns_theta_max         33.23
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.277
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.457
_refine_ls_abs_structure_details
'No quotients, so Flack parameter determined by classical intensity fit'
_refine_ls_abs_structure_Flack   0.5(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         16975
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+3.2895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                14905
_reflns_number_total             16975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00278_si_001.cif
_cod_data_source_block           I
_cod_database_code               1554810
_shelx_res_checksum              56268
_shelx_hkl_checksum              80568