N-1- and N-2-Anthryl Succinimide Derivatives: C-N Bond Rotational Behaviors and Fluorescence Energy Transfer
Teh-Chang Chou; Ren-Tsung Wu; Kung-Ching Liao; Chun-Hung Wang; Journal of Organic Chemistry 76 (2011) 6813–6818; doi:10.1021/jo200665v

data_4026504
_publ_section_title
;
 N-1- and N-2-Anthryl Succinimide Derivatives: C-N Bond Rotational
 Behaviors and Fluorescence Energy Transfer
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6813
_journal_page_last               6818
_journal_paper_doi               10.1021/jo200665v
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C43 H29 N O2'
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_cell_measurement_reflns_used    2214
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.5441
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_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
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_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_number            8549
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         67.99
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_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                3100
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200665v_si_002.cif
_cod_data_source_block           ic13861
_cod_original_cell_volume        1494.35(18)
_cod_database_code               4026504