#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/13/4111352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111352
loop_
_publ_author_name
'Cole A. Witham'
'Pablo Mauleón'
'Nathan D. Shapiro'
'Benjamin D. Sherry'
'F. Dean Toste'
_publ_section_title
;
 Gold(I)-Catalyzed Oxidative Rearrangements
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5838
_journal_page_last               5839
_journal_paper_doi               10.1021/ja071231+
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C17 H18 O5 '
_chemical_formula_sum            'C17 H18 O5'
_chemical_formula_weight         302.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Feb 13 09:02:47 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 102.460(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.747(2)
_cell_length_b                   7.882(1)
_cell_length_c                   20.522(4)
_cell_measurement_temperature    273.2
_cell_volume                     1539.5(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9603
_diffrn_measured_fraction_theta_max 0.9603
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12035
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       unknown
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2267
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                2267
_reflns_number_total             3023
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja071231si20070220_084700.cif
_cod_data_source_block           Pablo_Mauleon_3-150
_cod_original_cell_volume        1539.4(5)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C17 H18 O5 '
_cod_database_code               4111352
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
O(1) O -0.3079(2) -0.3618(2) -0.74335(7) 0.0703(5) Uani 1.00 d
O(2) O -0.3956(1) 0.2521(2) -0.56677(6) 0.0443(4) Uani 1.00 d
O(3) O -0.1752(1) 0.2124(1) -0.57872(6) 0.0357(4) Uani 1.00 d
O(4) O -0.1359(1) -0.2214(2) -0.51263(6) 0.0505(4) Uani 1.00 d
O(5) O -0.2308(1) -0.0178(1) -0.46097(5) 0.0309(3) Uani 1.00 d
C(1) C -0.4062(2) -0.2725(3) -0.73987(9) 0.0430(6) Uani 1.00 d
C(2) C -0.4034(2) -0.1388(2) -0.69072(8) 0.0265(4) Uani 1.00 d
C(3) C -0.5100(2) 0.0068(2) -0.70536(8) 0.0248(4) Uani 1.00 d
C(4) C -0.5252(2) -0.1234(2) -0.65517(8) 0.0289(5) Uani 1.00 d
C(5) C -0.4622(2) -0.0955(2) -0.58179(8) 0.0322(5) Uani 1.00 d
C(6) C -0.3102(2) -0.0334(2) -0.57767(7) 0.0231(4) Uani 1.00 d
C(7) C -0.2680(2) -0.1054(2) -0.64064(8) 0.0261(4) Uani 1.00 d
C(8) C -0.3020(2) 0.1595(2) -0.57383(7) 0.0268(4) Uani 1.00 d
C(9) C -0.1535(2) 0.3943(2) -0.5773(1) 0.0510(6) Uani 1.00 d
C(10) C -0.2138(2) -0.1036(2) -0.51469(8) 0.0261(4) Uani 1.00 d
C(11) C -0.1486(2) -0.0762(2) -0.39781(8) 0.0358(5) Uani 1.00 d
C(12) C -0.6089(2) 0.0200(2) -0.77187(8) 0.0270(4) Uani 1.00 d
C(13) C -0.5676(2) 0.1117(2) -0.82219(8) 0.0327(5) Uani 1.00 d
C(14) C -0.6533(2) 0.1241(2) -0.88538(9) 0.0393(5) Uani 1.00 d
C(15) C -0.7823(2) 0.0451(2) -0.89940(9) 0.0409(5) Uani 1.00 d
C(16) C -0.8268(2) -0.0439(2) -0.84961(9) 0.0392(5) Uani 1.00 d
C(17) C -0.7411(2) -0.0562(2) -0.78622(8) 0.0330(5) Uani 1.00 d
H(1) H -0.4793 0.1672 -0.8133 0.0393 Uiso 1.00 calc
H(2) H -0.6229 0.1869 -0.9191 0.0466 Uiso 1.00 calc
H(3) H -0.8407 0.0523 -0.9430 0.0486 Uiso 1.00 calc
H(4) H -0.9166 -0.0963 -0.8589 0.0471 Uiso 1.00 calc
H(5) H -0.7729 -0.1175 -0.7526 0.0394 Uiso 1.00 calc
H(6) H -0.4915 -0.2913 -0.7715 0.0515 Uiso 1.00 calc
H(7) H -0.5147 -0.0131 -0.5641 0.0383 Uiso 1.00 calc
H(8) H -0.4619 -0.1993 -0.5580 0.0383 Uiso 1.00 calc
H(9) H -0.2167 -0.2075 -0.6303 0.0315 Uiso 1.00 calc
H(10) H -0.2129 -0.0251 -0.6581 0.0315 Uiso 1.00 calc
H(11) H -0.6006 -0.2020 -0.6669 0.0350 Uiso 1.00 calc
H(12) H -0.0599 0.4182 -0.5812 0.0617 Uiso 1.00 calc
H(13) H -0.2177 0.4455 -0.6131 0.0617 Uiso 1.00 calc
H(14) H -0.1677 0.4386 -0.5361 0.0617 Uiso 1.00 calc
H(15) H -0.1729 -0.1904 -0.3908 0.0428 Uiso 1.00 calc
H(16) H -0.0519 -0.0695 -0.3985 0.0428 Uiso 1.00 calc
H(17) H -0.1678 -0.0070 -0.3630 0.0428 Uiso 1.00 calc
H(18) H -0.4747 0.1142 -0.6865 0.0304 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
