Electrophilic Cyclizations of Diaryl-2,3-allenyl Ethers with N-Bromosuccinimide: En Route to 2-Bromonaphthalenes.
Wang, Minyan; Li, Jing; Fu, Chunling; Ma, Shengming; Organic letters 16 (2014) 4976–4979; doi:10.1021/ol502100k

data_1517831
_publ_section_title
;
 Electrophilic Cyclizations of Diaryl-2,3-allenyl Ethers with
 N-Bromosuccinimide: En Route to 2-Bromonaphthalenes.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4976
_journal_page_last               4979
_journal_paper_doi               10.1021/ol502100k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C24 H19 Br'
_chemical_formula_sum            'C24 H19 Br'
_chemical_formula_weight         387.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 108.773(9)
_cell_angle_gamma                108.953(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4179(10)
_cell_length_b                   9.9520(12)
_cell_length_c                   11.0905(12)
_cell_measurement_reflns_used    1341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3314
_cell_measurement_theta_min      3.2420
_cell_volume                     912.0(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5628
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.4972
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3331
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_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0282P)^2^+0.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2345
_reflns_number_total             3331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol502100k_si_002.cif
_cod_data_source_block           130111_wmy_6_92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517831.cif.
;
_cod_database_code               1517831