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_4030157
_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            'C16 H21 N O5'
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_chemical_name_systematic
; 
 ? 
;
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_cell_length_c                   10.869(10)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
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_diffrn_measurement_method       'omega scan'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.102
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_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3838
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0560P)^2^+0.3483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3127
_reflns_number_total             3838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            72.cif
_cod_data_source_block           s09062011_01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030156--4030166.cif.
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4030157