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_1508283
_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            'C32 H32 N O5 S'
_chemical_formula_weight         542.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 103.359(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.735(5)
_cell_length_b                   14.681(5)
_cell_length_c                   15.443(6)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.705
_cell_measurement_theta_min      2.331
_cell_volume                     2809.1(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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       17
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11343
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.18
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_refine_ls_number_reflns         4939
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_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^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2489
_reflns_number_total             4939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol301282p_si_003.cif
_cod_data_source_block           a10225a
_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        2809.2(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1508283