Design of spiro[2.3]hex-1-ene, a genetically encodable double-strained alkene for superfast photoclick chemistry.
Yu, Zhipeng; Lin, Qing; Journal of the American Chemical Society 136 (2014) 4153–4156; doi:10.1021/ja5012542

data_4129251
_publ_section_title
;
 Design of spiro[2.3]hex-1-ene, a genetically encodable double-strained
 alkene for superfast photoclick chemistry.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4153
_journal_page_last               4156
_journal_paper_doi               10.1021/ja5012542
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C12 H13 N O5'
_chemical_formula_sum            'C12 H13 N O5'
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_chemical_name_common            ubql12
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
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_cell_length_b                   6.1174(6)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.27
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_cell_volume                     2472.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.866
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3486
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_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.4241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5012542_si_003.cif
_cod_data_source_block           ubql12
_cod_original_cell_volume        2472.5(5)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4129251
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-4
_shelx_res_checksum              79498
_shelx_hkl_checksum              34388