Total Synthesis of Paralemnolide A.
Abe, Hideki; Ogura, Yuta; Kobayashi, Toyoharu; Ito, Hisanaka; Organic letters 19 (2017) 5996–5999; doi:10.1021/acs.orglett.7b03038

data_1547699
_publ_section_title
;
 Total Synthesis of Paralemnolide A.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5996
_journal_page_last               5999
_journal_paper_doi               10.1021/acs.orglett.7b03038
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C20 H35 Br O3 Si'
_chemical_formula_sum            'C20 H35 Br O3 Si'
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_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'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-10-27 # Formatted by publCIF

;
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_cell_length_c                   15.3430(8)
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_computing_publication_material
;
pubCIF (Westrip, 2010) and enCIFer (Allen et al. 2004)
;
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'SHELXTL XT Intrinsic Phasing (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker TXS fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.859
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_exptl_absorpt_process_details
;
Crystal Faces plugin in Bruker APEX2 software
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             456
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_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.081
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3883
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0327P)^2^+0.9645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3656
_reflns_number_total             3883
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1547697--1547699.cif.'
_cod_database_code               1547699
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              49078
_shelx_hkl_checksum              31925