Photocatalytic Generation of Nitrenes for Rapid Diaziridination.
Mondal, Ramij R.; Khamarui, Saikat; Maiti, Dilip K.; Organic letters 19 (2017) 5964–5967; doi:10.1021/acs.orglett.7b02844

data_1547876
_publ_section_title
;
 Photocatalytic Generation of Nitrenes for Rapid Diaziridination.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5964
_journal_page_last               5967
_journal_paper_doi               10.1021/acs.orglett.7b02844
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C15 H14 N4 O4'
_chemical_formula_sum            'C15 H14 N4 O4'
_chemical_formula_weight         314.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.006(14)
_cell_length_b                   12.99(2)
_cell_length_c                   14.70(2)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.72
_cell_volume                     1505(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5418
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                1221
_reflns_number_total             1864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b02844_si_002.cif
_cod_data_source_block           rrm8_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1504(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1547876