Syntheses of Highly Fluorescent GFP-Chromophore Analogues
Liangxing Wu; Kevin Burgess; Journal of the American Chemical Society 130 (2008) 4089–4096; doi:10.1021/ja710388h

data_4107586
_publ_section_title
;
 Syntheses of Highly Fluorescent GFP-Chromophore Analogues
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4089
_journal_page_last               4096
_journal_paper_doi               10.1021/ja710388h
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C17 H15 B F2 N4 O4.28'
_chemical_formula_weight         392.56
_chemical_name_systematic
; 
 ? 
;
_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                 95.857(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0047(7)
_cell_length_b                   21.173(2)
_cell_length_c                   24.097(2)
_cell_measurement_reflns_used    1267
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      49.74
_cell_measurement_theta_min      3.69
_cell_volume                     3555.2(6)
_computing_cell_refinement
; 
CELL_NOW (Sheldrick, 2003), Bruker SAINT 
;
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27542
_diffrn_reflns_theta_full        59.14
_diffrn_reflns_theta_max         59.14
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       needle
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                2841
_reflns_number_total             5109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710388h-file003.cif
_cod_data_source_block           kbb20g
_cod_database_code               4107586