#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/09/2010914.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_2010914 loop_ _publ_author_name 'Tenon, J.A.' 'Carles, M.' 'Aycard, J.P.' _publ_section_title ; N-M\'ethyl succinimide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 568 _journal_page_last 569 _journal_paper_doi 10.1107/S0108270199016170 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C5 H7 N O2' _chemical_formula_weight 113.12 _chemical_name_systematic ; N-m\'ethyl succinimide ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source International_Tables_for_Xray_Crystallography _cell_angle_alpha 90.00 _cell_angle_beta 106.280(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4.00 _cell_length_a 9.1010(10) _cell_length_b 6.0730(10) _cell_length_c 10.3120(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 16 _cell_measurement_theta_min 10 _cell_volume 547.09(12) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'SDP-Plus (Frenz, 1985)' _computing_molecular_graphics 'ORTEP-3 for WINDOWS (Farrugia, 1997)' _computing_publication_material 'MolEN (Fair, 1990)' _computing_structure_refinement SDP-Plus _computing_structure_solution 'MULTAN80 (Main et al., 1980)' _diffrn_ambient_temperature 294 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_type Mo-K\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .014 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 2 _diffrn_reflns_number 1239 _diffrn_reflns_theta_max 26.01 _diffrn_reflns_theta_min 2.64 _diffrn_standards_decay_% -7.06 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .107 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 240 _exptl_crystal_size_max .4 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .2 _refine_diff_density_max .165 _refine_diff_density_min -.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.869 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 782 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .068 _refine_ls_R_factor_gt .042 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0016Fo^4^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .053 _reflns_number_gt 782 _reflns_number_total 1079 _reflns_observed_criterion I>3\s(I) _cod_data_source_file gs1047.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 8 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0016Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0016Fo^4^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 547.1(2) _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C5 H7 N1 O2' _cod_database_code 2010914 _cod_database_fobs_code 2010914 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 C1 .0429(8) .0500(10) .0560(10) -.0004(8) .0055(8) .0010(9) C2 .0558(9) .0413(9) .0554(9) -.0017(8) .0117(8) .0053(9) C3 .0428(7) .0456(9) .0423(8) -.0066(7) .0131(6) -.0050(8) N4 .0377(6) .0390(6) .0409(7) .0019(6) .0078(5) .0013(7) C5 .0400(7) .0375(8) .0497(9) -.0031(7) .0140(6) -.0035(8) O3 .0504(6) .0764(8) .0753(9) -.0248(6) .0068(7) .0050(8) O5 .0569(7) .0526(7) .0898(9) -.0148(6) .0209(7) .0089(7) C4 .0590(10) .0620(10) .0570(10) .0070(10) .0043(9) .0170(10) 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_occupancy C1 .2900(2) -.1087(3) 1.0042(2) .0513(5) Uani 1.00 C2 .1698(2) -.2878(3) .9770(2) .0516(5) Uani 1.00 C3 .0352(2) -.1921(3) .8737(2) .0433(4) Uani 1.00 N4 .07880(10) .0054(2) .83190(10) .0398(4) Uani 1.00 C5 .2292(2) .0578(3) .8959(2) .0421(4) Uani 1.00 O3 -.09160(10) -.2692(2) .83040(10) .0696(4) Uani 1.00 O5 .29450(10) .2163(2) .86810(10) .0664(4) Uani 1.00 C4 -.0179(2) .1313(3) .7206(2) .0617(6) Uani 1.00 H11 .3940 -.1570 1.0030 .0507 Uiso 1.00 H12 .2980 -.0390 1.0880 .0507 Uiso 1.00 H21 .1400 -.3460 1.0650 .0507 Uiso 1.00 H22 .2010 -.4230 .9370 .0507 Uiso 1.00 H41 .0130 .2740 .7340 .0507 Uiso 1.00 H42 -.0030 .0760 .6260 .0507 Uiso 1.00 H43 -.1350 .1180 .7280 .0507 Uiso 1.00 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 C2 C1 C5 104.50(10) yes C2 C1 H11 115.30 ? C2 C1 H12 111.06 ? C5 C1 H11 110.35 ? C5 C1 H12 107.30 ? H11 C1 H12 108.01 ? C1 C2 C3 105.00(10) yes C1 C2 H21 114.89 ? C1 C2 H22 113.43 ? C3 C2 H21 112.28 ? C3 C2 H22 107.18 ? H21 C2 H22 104.05 ? C2 C3 N4 108.20(10) yes C2 C3 O3 128.2(2) yes N4 C3 O3 123.60(10) yes C3 N4 C5 112.80(10) yes C3 N4 C4 123.00(10) yes C5 N4 C4 123.80(10) yes C1 C5 N4 108.20(10) yes C1 C5 O5 127.90(10) yes N4 C5 O5 124.00(10) yes N4 C4 H41 106.80 ? N4 C4 H42 110.67 ? N4 C4 H43 107.05 ? H41 C4 H42 108.91 ? H41 C4 H43 108.72 ? H42 C4 H43 114.40 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.512(2) yes C1 C5 . . 1.493(2) yes C1 H11 . . .9933 ? C1 H12 . . .9503 ? C2 C3 . . 1.497(2) yes C2 H21 . . 1.0787 ? C2 H22 . . .9922 ? C3 N4 . . 1.371(2) yes C3 O3 . . 1.209(2) yes N4 C5 . . 1.380(2) yes N4 C4 . . 1.452(2) yes C5 O5 . . 1.207(2) yes C4 H41 . . .9091 ? C4 H42 . . 1.0743 ? C4 H43 . . 1.0935 ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O3 H12 2.68 4_444 y O3 H43 2.49 3_446 y O3 H21 2.66 2_547 y O5 H22 2.52 1_565 y O5 C3 3.331(3) 3_556 y O5 C5 3.381(3) 3_556 y 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 C1 C2 C3 N4 7.5(2) C1 C2 C3 O3 -173.1(2) C2 C3 N4 C5 -.4(2) C2 C3 N4 C4 172.5(2) C3 N4 C5 C1 -7.1(2) C3 N4 C5 O5 174.7(2) C3 N4 C4 H41 155.9 C3 N4 C4 H42 -85.8 C3 N4 C4 H43 39.3 N4 C5 C1 C2 11.3(2) N4 C5 C1 H11 135.7 N4 C5 C1 H12 -106.6 C5 C1 C2 C3 -11.1(2) C5 C1 C2 H21 -134.8 C5 C1 C2 H22 105.5 O3 C3 N4 C5 179.9(2) O3 C3 N4 C4 -6.9(2) O5 C5 C1 C2 -170.6(2) O5 C5 C1 H11 -46.2 O5 C5 C1 H12 71.5 C4 N4 C5 C1 179.9(2) C4 N4 C5 O5 1.8(2) H11 C1 C2 C3 -132.2 H11 C1 C2 H21 104.1 H11 C1 C2 H22 -15.5 H12 C1 C2 H21 -19.4 H12 C1 C2 H22 -139.1 H12 C1 C2 C3 104.2 H21 C2 C3 O3 -47.7 H21 C2 C3 N4 132.8 H22 C2 C3 O3 66.2 H22 C2 C3 N4 -113.2 H41 C4 N4 C5 -31.8 H42 C4 N4 C5 86.4 H43 C4 N4 C5 -148.4