Divergent construction of nitrogen-containing polycyclic compounds with a dearomatization strategy.
Wang, Linfei; Fan, Renhua; Organic letters 14 (2012) 3596–3599; doi:10.1021/ol301282p

data_1508282
_publ_section_title
;
 Divergent construction of nitrogen-containing polycyclic compounds with a
 dearomatization strategy.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3596
_journal_page_last               3599
_journal_paper_doi               10.1021/ol301282p
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C31 H27 N O3 S'
_chemical_formula_weight         493.60
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 105.732(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.792(6)
_cell_length_b                   11.557(5)
_cell_length_c                   16.464(7)
_cell_measurement_reflns_used    901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.293
_cell_measurement_theta_min      2.458
_cell_volume                     2526.0(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10089
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.15
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_refine_ls_number_parameters     325
_refine_ls_number_reflns         4450
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_refine_ls_R_factor_all          0.0795
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                2934
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol301282p_si_002.cif
_cod_data_source_block           a01215a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 1508282--1508283.cif.
;
_cod_original_cell_volume        2526.0(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1508282