Enantioselective Synthesis of Cephalimysins B and C.
Chalupa, David; Vojáčková, Petra; Partl, Jiří; Pavlović, Dražen; Nečas, Marek; Švenda, Jakub; Organic letters 19 (2017) 750–753; doi:10.1021/acs.orglett.6b03373

data_1545215
_publ_section_title
;
 Enantioselective Synthesis of Cephalimysins B and C.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              750
_journal_page_last               753
_journal_paper_doi               10.1021/acs.orglett.6b03373
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C21.5 H21 N O7.5'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90
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_cell_length_a                   15.8881(9)
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_cell_length_c                   21.5649(12)
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_cell_measurement_temperature    120(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.065
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43695
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             868
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
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_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3660
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.5727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2245
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03373_si_002.cif
_cod_data_source_block           dpa103
_cod_depositor_comments          'Adding full bibliography for 1545215.cif.'
_cod_original_formula_sum        'C21.50 H21 N O7.50'
_cod_database_code               1545215
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              33415
_shelx_hkl_checksum              63690