The 3,3,5,5[^2^H~4~]-4-methacrylamido-2,2,6,6-tetra([^2^H~3~]methyl)piperidin-1-yloxyl radical
Duskova, Jarmila; Jiri Labsky; Michal Dusek; Jindrich Hasek; Acta Crystallographica Section E 62 (2006) o811–o813; doi:10.1107/S160053680600273X

data_2208052
_publ_section_title
;The
 3,3,5,5[^2^H~4~]-4-methacrylamido-2,2,6,6-tetra([^2^H~3~]methyl)piperidin-1-yloxyl
 radical
;
_journal_coeditor_code           DN6300
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o811
_journal_page_last               o813
_journal_paper_doi               10.1107/S160053680600273X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H7 D16 N2 O2'
_chemical_formula_moiety         'C13 H7 D16 N2 O2'
_chemical_formula_sum            'C13 H7 D16 N2 O2'
_chemical_formula_weight         255.44
_chemical_name_systematic
;
3,3,5,5[^2^H~4~]-4-Methacrylamido-2,2,6,6-tetra([^2^H~3~]methyl)piperidin-
1-yloxyl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.522(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0838(5)
_cell_length_b                   11.6346(6)
_cell_length_c                   11.5420(6)
_cell_measurement_reflns_used    16217
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.0
_cell_volume                     1451.92(13)
_computing_cell_refinement       'CrysAlis RED  (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Sapphire 2 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16217
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                2147
_reflns_number_total             2632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208052
_cod_database_fobs_code          2208052