Design and synthesis of donor-acceptor Stenhouse adducts: a visible light photoswitch derived from furfural.
Helmy, Sameh; Oh, Saemi; Leibfarth, Frank A.; Hawker, Craig J.; Read de Alaniz, Javier; The Journal of organic chemistry 79 (2014) 11316–11329; doi:10.1021/jo502206g

data_4030160
_publ_section_title
;
 Design and synthesis of donor-acceptor Stenhouse adducts: a visible light
 photoswitch derived from furfural.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11316
_journal_page_last               11329
_journal_paper_doi               10.1021/jo502206g
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C15 H20.65 N O5.32'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_b                   11.6625(6)
_cell_length_c                   15.0194(8)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.745686
_exptl_absorpt_correction_T_min  0.641847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             641
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1119P)^2^+1.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                4743
_reflns_number_total             6233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            73.cif
_cod_data_source_block           sam02072012_0m
_cod_depositor_comments
'Adding full bibliography for 4030156--4030166.cif.'
_cod_original_cell_volume        1519.63(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4030160