Cycloreversion of β-lactams via photoinduced electron transfer.
Pérez-Ruiz, Raúl; Sáez, Jose A; Jiménez, M Consuelo; Miranda, Miguel A.; Organic & biomolecular chemistry 12 (2014) 8428–8432; doi:10.1039/c4ob01416b

data_7154016
_publ_section_title
;
 Cycloreversion of \b-lactams via photoinduced electron transfer.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8428
_journal_page_last               8432
_journal_paper_doi               10.1039/c4ob01416b
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C11 H11 N O2'
_chemical_formula_sum            'C11 H11 N O2'
_chemical_formula_weight         189.21
_chemical_name_common            RAUL007
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2013-07-31T13:07:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.546(3)
_cell_length_b                   20.507(6)
_cell_length_c                   8.248(3)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      4.98
_cell_measurement_wavelength     0.71073
_cell_volume                     921.7(7)
_computing_cell_refinement       'SAINT V8.32B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'TWINABS - Bruker AXS - Version 2012/1'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.333
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_Laue_measured_fraction_full 0.333
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5849
_diffrn_reflns_point_group_measured_fraction_full 0.333
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.986
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.013(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
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_refine_ls_number_constraints    0
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_refine_ls_number_reflns         5849
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.083
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                3766
_reflns_number_total             5849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob01416b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7154015--7154016.cif.'
_cod_original_cell_volume        921.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7154016
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.997