An isoindoline EPR label: 5-acetamido-1,1,3,3-tetramethylisoindolin-2-yloxyl
Graham Smith; Steven E. Bottle; Damien A. Reid; Raymond C. Bott; Acta Crystallographica Section E 57 (2001) o786–o787; doi:10.1107/S1600536801010716

data_2200538
_publ_section_title
;
 An isoindoline EPR label:
 5-acetamido-1,1,3,3-tetramethylisoindolin-2-yloxyl
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o786
_journal_page_last               o787
_journal_paper_doi               10.1107/S1600536801010716
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H19 N2 O2'
_chemical_formula_moiety         'C14 H19 N2 O2'
_chemical_formula_sum            'C14 H19 N2 O2'
_chemical_formula_weight         247.32
_chemical_melting_point          469(2)
_chemical_name_systematic
;
5-acetamido-1,1,3,3-tetramethylisoindolin-2-yloxyl
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.325(4)
_cell_length_b                   8.536(8)
_cell_length_c                   11.513(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      10.4
_cell_volume                     1407.3(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1999a)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1999b)
;
_computing_publication_material
;
TEXSAN for Windows (Molecular Structure Corporation, 1999b)
and PLATON for Windows (Spek, 1999)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1384
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .15
_refine_diff_density_max         .20
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       .0023(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .113
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.1927P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                716
_reflns_number_total             1286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '467--471 K ' was changed to '469(2)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '467--471 K ' was changed to '469(2)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1407.0(10)
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2200538
_cod_database_fobs_code          2200538