Palladium(II)-catalyzed ring enlargement of 2-(arylmethylene)cyclopropylcarbinols: strong effect of substituent electronic nature on the reaction pathway.
Tian, Guo-Qiang; Yuan, Zhi-Liang; Zhu, Zhi-Bin; Shi, Min; Chemical communications (Cambridge, England)  (2008) 2668–2670; doi:10.1039/b804932g

data_7103168
_publ_section_title
;
 Palladium(II)-catalyzed ring enlargement of
 2-(arylmethylene)cyclopropylcarbinols: strong effect of substituent
 electronic nature on the reaction pathway.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2668
_journal_page_last               2670
_journal_paper_doi               10.1039/b804932g
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_sum            'C11 H10 Br2 O'
_chemical_formula_weight         318.01
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0931(9)
_cell_length_b                   13.8466(19)
_cell_length_c                   26.311(4)
_cell_measurement_reflns_used    1562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.351
_cell_measurement_theta_min      5.498
_cell_volume                     2219.8(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1919
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    7.267
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.282
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                1173
_reflns_number_total             2117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804932g.txt
_cod_data_source_block           cd2823
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7103168