Rational design of a NIR-emitting Pd(II) sensor via oxidative cyclization to form a benzoxazole ring
Weihua Chen; Brian D. Wright; Yi Pang; Chem.Commun. 48 (2012) 3824–; doi:10.1039/c2cc30240c

data_7107543
_publ_section_title
;
 Rational design of a NIR-emitting Pd(II) sensor via oxidative cyclization
 to form a benzoxazole ring
;
_journal_name_full               Chem.Commun.
_journal_page_first              3824
_journal_paper_doi               10.1039/c2cc30240c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C17 H9 N3 O2'
_chemical_formula_sum            'C17 H9 N3 O2'
_chemical_formula_weight         287.27
_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_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                 116.653(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.750(2)
_cell_length_b                   14.840(3)
_cell_length_c                   14.326(3)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      3.09
_cell_volume                     2612.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16845
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+1.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                2362
_reflns_number_total             4071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30240c.txt
_cod_data_source_block           bw
_cod_original_cell_volume        2612.5(8)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7107543