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_4129250
_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         'C15 H18 N2 O3, 0.5(C4 H8 O)'
_chemical_formula_sum            'C17 H22 N2 O3.5'
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_chemical_name_common            ubql14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 107.328(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.442(6)
_cell_length_b                   13.697(3)
_cell_length_c                   9.715(2)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.20
_cell_volume                     3358.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_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_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.375
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.613
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+3.0206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5012542_si_002.cif
_cod_data_source_block           ubql14
_cod_original_cell_volume        3358.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129250
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
_shelx_res_checksum              17891
_shelx_hkl_checksum              9660