Intermediates for the Convenient Synthesis of Bicyclic Aziridinocarbamates
Mague, Joel T.; Ensley, Harry E.; Ling, Jing; Acta Crystallographica Section C 53 (1997) 1347–1350; doi:10.1107/S0108270197006070

data_2006498
_publ_section_title
;
 Intermediates for the Convenient Synthesis of Bicyclic
 Aziridinocarbamates
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1347
_journal_page_last               1350
_journal_paper_doi               10.1107/S0108270197006070
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'C6 H10 I1 N1 O2'
_chemical_formula_sum            'C6 H10 I N O2'
_chemical_formula_weight         255.06
_chemical_name_systematic
;
1-methyl-1-(1-iodoethyl)-2-oxazolidinone
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(Vol._IV)
_cell_angle_alpha                102.810(10)
_cell_angle_beta                 90.090(10)
_cell_angle_gamma                117.050(10)
_cell_formula_units_Z            2
_cell_length_a                   6.1650(9)
_cell_length_b                   6.7620(10)
_cell_length_c                   11.7610(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      12
_cell_volume                     422.82(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Patterson and Fourier methods'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1829
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        -2.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.73
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.00
_exptl_crystal_density_method    none
_exptl_crystal_description       Plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .037
_reflns_number_observed          1487
_reflns_number_total             1664
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            fr1050.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        422.80(10)
_cod_original_sg_symbol_H-M      'P -1                            '
_cod_original_formula_sum        'C6 H10 I1 N1 O2'
_cod_database_code               2006498