Photochromism of o-Nitrophenyl-Substituted Oxazabicycles
Wen-Chung Lin; Ding-Yah Yang; Journal of Organic Chemistry 78 (2013) 11798–11806; doi:10.1021/jo401838n

data_4028791
_publ_section_title
;
 Photochromism of o-Nitrophenyl-Substituted Oxazabicycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              11798
_journal_page_last               11806
_journal_paper_doi               10.1021/jo401838n
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C26 H18 N2 O6'
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_cell_measurement_temperature    297(2)
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_cell_measurement_theta_min      2.7553
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_diffrn_ambient_temperature      297(2)
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_diffrn_reflns_theta_full        26.00
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_diffrn_reflns_theta_min         2.76
_diffrn_source                   'fine-focus sealed tube'
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
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empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.769
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_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1716
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3173
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                2852
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401838n_si_005.cif
_cod_data_source_block           wc221
_cod_original_cell_volume        4256.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4028791