Molecular recognition for stable organic radicals ‒ 2-(6-uradinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl
Taylor, Patrick; Serwinski, Paul R.; Lahti, Paul M.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1400–1401; doi:10.1039/b302901h

data_7113724
_publ_section_title
;
 Molecular recognition for stable organic radicals --
 2-(6-uradinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1400
_journal_page_last               1401
_journal_paper_doi               10.1039/b302901h
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C11 H15 N4 O3 '
_chemical_formula_sum            'C11 H15 N4 O3'
_chemical_formula_weight         251.266
_chemical_name_systematic
;
 6-uradinyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.701(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3744(9)
_cell_length_b                   13.6012(9)
_cell_length_c                   15.1086(13)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_volume                     2587.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X==UH
_diffrn_orient_matrix_UB_11      -0.04521
_diffrn_orient_matrix_UB_12      0.05316
_diffrn_orient_matrix_UB_13      -0.03791
_diffrn_orient_matrix_UB_21      0.03423
_diffrn_orient_matrix_UB_22      -0.01589
_diffrn_orient_matrix_UB_23      -0.06310
_diffrn_orient_matrix_UB_31      -0.05834
_diffrn_orient_matrix_UB_32      -0.03118
_diffrn_orient_matrix_UB_33      -0.02379
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4041
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1340P)^2^+2.2453P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                1643
_reflns_number_total             2244
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103711
_cod_data_source_file            b302901h.txt
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c         '
_cod_original_formula_sum        'C11 H15 N4 O3 '
_cod_database_code               7113724