Reaction of Arynes with Amino Acid Esters
Kentaro Okuma; Nahoko Matsunaga; Noriyoshi Nagahora; Kosei Shioji; Yoshinobu Yokomori; Chem.Commun. 47 (2011) 5822–; doi:10.1039/c1cc11234a

data_7106403
_publ_section_title
;
 Reaction of Arynes with Amino Acid Esters
;
_journal_name_full               Chem.Commun.
_journal_page_first              5822
_journal_paper_doi               10.1039/c1cc11234a
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'Okuma laboratory'
_chemical_formula_moiety         'C11 H9 N O3 '
_chemical_formula_sum            'C11 H9 N O3'
_chemical_formula_weight         203.197
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 127.636(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1450(11)
_cell_length_b                   5.3200(4)
_cell_length_c                   17.294(2)
_cell_measurement_temperature    298
_cell_volume                     957.73(16)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.534
_diffrn_measured_fraction_theta_max 0.534
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.07198
_diffrn_orient_matrix_UB_12      -0.02095
_diffrn_orient_matrix_UB_13      0.01918
_diffrn_orient_matrix_UB_21      0.04422
_diffrn_orient_matrix_UB_22      -0.18049
_diffrn_orient_matrix_UB_23      -0.03119
_diffrn_orient_matrix_UB_31      0.00760
_diffrn_orient_matrix_UB_32      -0.01057
_diffrn_orient_matrix_UB_33      0.07192
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1507
_diffrn_reflns_theta_full        68.29
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.478
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.224
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                675
_reflns_number_total             1046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11234a.txt
_cod_data_source_block           full
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+
(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        957.73(14)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C11 H9 N O3 '
_cod_database_code               7106403