Stereogenic α-carbons determine the shape and topology of [13]-macrodilactones.
Magpusao, Anniefer N.; Rutledge, Kelli; Mercado, Brandon Q.; Peczuh, Mark W.; Organic & biomolecular chemistry 13 (2015) 5086–5089; doi:10.1039/c5ob00402k

data_7154391
_publ_section_title
;
 Stereogenic \a-carbons determine the shape and topology of
 [13]-macrodilactones.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5086
_journal_page_last               5089
_journal_paper_doi               10.1039/c5ob00402k
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C23 H24 O4'
_chemical_formula_sum            'C23 H24 O4'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                70.326(5)
_cell_angle_beta                 80.097(6)
_cell_angle_gamma                79.031(6)
_cell_formula_units_Z            2
_cell_length_a                   5.59160(10)
_cell_length_b                   11.9281(2)
_cell_length_c                   15.3677(11)
_cell_measurement_reflns_used    25939
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.7
_cell_measurement_theta_min      3.1
_cell_volume                     941.04(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
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_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.950
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28626
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.687
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
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_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
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_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0317
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+0.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3006
_reflns_number_total             3254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob00402k3.cif
_cod_data_source_block           007-13159
_cod_depositor_comments          'Adding full bibliography for 7154391.cif.'
_cod_database_code               7154391
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.966
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_shelx_res_checksum              57265
_shelx_hkl_checksum              60831