#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006498.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006498 loop_ _publ_author_name 'Mague, Joel T.' 'Ensley, Harry E.' 'Ling, Jing' _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 ; _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M '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 _refine_ls_goodness_of_fit_obs 1.39 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1487 _refine_ls_number_restraints 8 _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) _[local]_cod_data_source_file fr1050.cif _[local]_cod_data_source_block 2 _[local]_cod_cif_authors_sg_H-M 'P -1 ' _[local]_cod_chemical_formula_sum_orig 'C6 H10 I1 N1 O2' _cod_original_cell_volume 422.80(10) _cod_database_code 2006498 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I .05320(10) .04837(9) .04260(10) .01152(8) .01280(10) .01938(8) O1 .0454(9) .0640(10) .0310(10) .0201(7) .0102(8) .0152(8) O2 .0540(10) .0580(10) .0280(10) .0225(7) .0016(9) .0050(8) N .0400(10) .0530(10) .0280(10) .0091(9) .0040(10) .0080(10) C1 .0470(10) .0410(10) .0320(10) .0215(7) .0090(10) .0119(9) C2 .0480(10) .0690(10) .045(2) .0230(10) .0000(10) .0210(10) C3 .0360(10) .0352(9) .0280(10) .0140(7) .0040(10) .0075(9) C4 .0600(10) .0450(10) .048(2) .0301(8) .0140(10) .0140(10) C5 .0410(10) .0430(10) .0340(10) .0143(8) .0080(10) .0110(10) C6 .0470(10) .0410(10) .0310(10) .0213(7) .0070(10) .0101(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag I .19718(4) .02285(3) .36752(2) .05144(7) Uani ? O1 .6066(4) .3205(4) .0115(2) .0484(7) Uani ? O2 .2395(4) .0787(4) -.0918(2) .0495(7) Uani ? N .2916(5) .1700(5) .1098(2) .0456(8) Uani ? C1 .5283(5) .2013(5) .2882(3) .0391(7) Uani ? C2 .7355(6) .3488(6) .3859(3) .0540(10) Uani ? C3 .4843(5) .3280(4) .2051(3) .0344(7) Uani ? C4 .4358(6) .5247(5) .2659(3) .0481(9) Uani ? C5 .7053(6) .4084(5) .1326(3) .0412(8) Uani ? C6 .3628(5) .1779(4) .0023(3) .0390(8) Uani ? H1 .5438 .0767 .2451 .0473 Uiso calc H1n .1323 .0840 .1173 .0548 Uiso calc H2a .8802 .4345 .3537 .0652 Uiso calc H2b .7630 .2540 .4264 .0652 Uiso calc H2c .6938 .4508 .4389 .0652 Uiso calc H4a .4079 .5934 .2090 .0577 Uiso calc H4b .5739 .6358 .3203 .0577 Uiso calc H4c .2953 .4679 .3063 .0577 Uiso calc H5a .7924 .5711 .1514 .0494 Uiso calc H5b .8126 .3497 .1488 .0494 Uiso calc loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C5 O1 C6 109.5(3) yes C3 N C6 113.9(3) yes C3 N H1n 126.0(10) yes C6 N H1n 120.0(10) yes I C1 C2 107.9(2) ? I C1 C3 110.8(2) ? I C1 H1 99.8(9) ? C2 C1 C3 115.4(3) ? C2 C1 H1 112.0(10) ? C3 C1 H1 110.0(10) ? N C3 C1 111.4(3) ? N C3 C4 111.0(3) ? N C3 C5 99.0(3) yes C1 C3 C4 114.2(3) ? C1 C3 C5 108.3(2) ? C4 C3 C5 111.9(3) ? O1 C5 C3 106.8(3) yes O1 C6 O2 121.8(3) yes O1 C6 N 109.8(3) yes O2 C6 N 128.4(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag I C1 2.181(3) ? O1 C5 1.430(4) yes O1 C6 1.355(4) yes O2 C6 1.207(4) yes N C3 1.455(4) yes N C6 1.343(4) yes N H1n .90(2) yes C1 C2 1.508(5) ? C1 C3 1.531(4) ? C1 H1 .93(2) ? C3 C4 1.520(4) ? C3 C5 1.554(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C6 O1 C5 C3 -7.2(3) yes C5 O1 C6 O2 -178.5(3) yes C5 O1 C6 N 1.6(4) yes C6 N C3 C5 -8.9(3) yes N C3 C5 O1 9.3(3) yes