Substrate encapsulation: an efficient strategy for the RCM synthesis of unsaturated epsilon-lactones.
Pentzer, Emily B.; Gadzikwa, Tendai; Nguyen, SonBinh T; Organic letters 10 (2008) 5613–5615; doi:10.1021/ol8022227

data_1504954
_publ_section_title
;
 Substrate encapsulation: an efficient strategy for the RCM synthesis of
 unsaturated epsilon-lactones.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5613
_journal_page_last               5615
_journal_paper_doi               10.1021/ol8022227
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C63 H51 Al Cl2 O5'
_chemical_formula_weight         985.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2989(7)
_cell_length_b                   19.4176(11)
_cell_length_c                   21.8181(12)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.23
_cell_volume                     5031.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46811
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.0980
_exptl_crystal_size_mid          0.820
_exptl_crystal_size_min          0.0715
_refine_diff_density_max         1.525
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         12332
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.475
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3331
_refine_ls_wR_factor_ref         0.3723
_reflns_number_gt                8413
_reflns_number_total             12332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol8022227_si_002.cif
_cod_data_source_block           s30wmabscor
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1504954