A New Route to Highly Functionalized Heterocyclic Rings
Philip J. Parsons; Alexander J. Waters; Daryl S. Walter; Johnathan Board; Journal of Organic Chemistry 72 (2007) 1395–1398; doi:10.1021/jo062305n

data_4022752
_publ_section_title
;
 A New Route to Highly Functionalized Heterocyclic Rings
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1395
_journal_page_last               1398
_journal_paper_doi               10.1021/jo062305n
_journal_volume                  72
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H13 N O2'
_chemical_formula_sum            'C11 H13 N O2'
_chemical_formula_weight         191.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-10-26T16:03:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.292(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7887(13)
_cell_length_b                   5.8349(6)
_cell_length_c                   12.9579(13)
_cell_measurement_reflns_used    15684
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.817
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     956.82(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.67775E-2
_diffrn_orient_matrix_UB_12      0.163917
_diffrn_orient_matrix_UB_13      -0.205703E-1
_diffrn_orient_matrix_UB_21      -0.723521E-1
_diffrn_orient_matrix_UB_22      0.318925E-1
_diffrn_orient_matrix_UB_23      0.172055E-1
_diffrn_orient_matrix_UB_31      0.310391E-1
_diffrn_orient_matrix_UB_32      0.385497E-1
_diffrn_orient_matrix_UB_33      0.732326E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9342
_diffrn_reflns_theta_full        23.7
_diffrn_reflns_theta_max         23.7
_diffrn_reflns_theta_min         3.76
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.9325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                955
_reflns_number_total             1353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo062305nsi20061108_050619.cif
_cod_data_source_block           oct1706
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4022752