#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005696.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_2005696 loop_ _publ_author_name 'Mitra, S. N.' 'Govindasamy, L.' 'Subramanian, E.' _publ_section_title ; L-Leucyl-L-alanine Dimethyl Sulfoxide Solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2871 _journal_page_last 2873 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C9 H18 N2 O3 , C2 H6 O S' _chemical_formula_moiety 'C9 H18 N2 O3 , C2 H6 O S' _chemical_formula_sum 'C11 H24 N2 O4 S' _chemical_formula_weight 280.4 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.197(2) _cell_length_b 16.097(2) _cell_length_c 18.718(2) _cell_measurement_reflns_used 15 _cell_measurement_temperature 298 _cell_measurement_theta_max 16 _cell_measurement_theta_min 12 _cell_volume 1565.9(7) _computing_cell_refinement SDP _computing_data_collection 'SDP (Enraf-Nonius, 1979)' _computing_data_reduction SDP _computing_molecular_graphics 'PLUTO (Motherwell & Clegg, 1976); ORTEP (Vickovic, 1994)' _computing_publication_material 'PARST (Nardelli, 1983)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1786 _diffrn_reflns_theta_max 65 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.88 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_type 'empirical \y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.19 _exptl_crystal_description needle _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.3 _refine_diff_density_min -0.3 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.020 _refine_ls_number_parameters 206 _refine_ls_number_reflns 1306 _refine_ls_R_factor_obs 0.075 _refine_ls_shift/esd_max 0.2 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ' 1/[\s^2^(F)+0.012F^2^]' _refine_ls_wR_factor_obs 0.083 _reflns_number_observed 1306 _reflns_number_total 1727 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file vj1038.cif _[local]_cod_data_source_block vj1038a _cod_database_code 2005696 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv N1 -.2128(7) .7957(2) .6965(2) 4.11(8) C1A -.3028(8) .8593(2) .7484(2) 3.70(8) C1B -.2556(9) .8249(2) .8234(2) 4.7(1) C1G -.3154(13) .8826(4) .8856(3) 6.7(2) C1D1 -.5833(19) .9098(8) .8868(4) 11.9(3) C1D2 -.2366(20) .8377(5) .9536(3) 9.9(3) C1' -.1541(7) .9386(2) .7356(2) 3.61(8) O1' .0765(5) .9372(2) .7248(2) 4.51(7) N2 -.2915(6) 1.0080(2) .7374(2) 4.05(8) C2A -.1791(8) 1.0911(2) .7326(2) 4.2(1) C2B -.1516(18) 1.1148(3) .6537(3) 7.9(2) C2' -.3464(9) 1.1533(2) .7713(2) 4.6(1) O21' -.2578(7) 1.2251(1) .7785(2) 6.1(1) O22' -.5644(7) 1.1329(2) .7906(3) 7.1(1) S1 .0659(6) .1503(2) .0329(1) 7.88(7) S2 -.0570(9) .0861(2) .0137(2) 6.9(8) O3 -.2197(12) .1414(4) .0590(2) 9.9(2) C1 .0199(23) .1416(5) -.0631(4) 11.7(4) C2 .2067(21) .0541(7) .0562(5) 11.6(3) H1 -.035(5) .768(4) .696(3) .08(2) H2 -.252(4) .806(4) .657(4) .08(2) H3 -.288(3) .762(4) .705(3) .10(2) H4 -.484(2) .864(4) .749(4) .08(2) H5 -.225(2) .944(5) .871(5) .15(2) H6 -.436(2) 1.003(3) .750(3) .04(1) H7 -.037(1) 1.106(3) .762(3) .06(1) H8 -.341(9) 1.109(5) .624(4) .16(3) H9 -.048(21) 1.084(5) .630(5) 2.10(3) H10 -.083(13) 1.182(3) .641(3) .07(1) H11 -.374 .769 .829 .06 H12 -.056 .807 .827 .06 H13 -.704 .854 .896 .16 H14 -.634 .935 .835 .16 H15 -.614 .953 .928 .16 H16 -.343 .781 .959 .13 H17 -.266 .878 .999 .13 H18 -.031 .823 .950 .13 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 N1 C1A C1' 108.5(3) no N1 C1A C1B 107.5(3) no C1B C1A C1' 111.7(3) no C1A C1B C1G 116.7(4) no C1B C1G C1D2 107.2(5) no C1B C1G C1D1 112.9(5) no C1D1 C1G C1D2 112.8(6) no C1A C1' N2 115.6(3) no C1A C1' O1' 121.0(3) no O1' C1' N2 123.4(4) no C1' N2 C2A 123.6(3) no N2 C2A C2' 110.3(3) no N2 C2A C2B 108.9(3) no C2B C2A C2' 110.5(3) no C2A C2' O22' 119.5(3) no C2A C2' O21' 116.9(4) no O21' C2' O22' 123.5(4) no C1 S1 C2 103.4(4) no O3 S1 C2 103.6(4) no O3 S1 C1 100.2(4) no C1 S2 C2 111.4(6) no O3 S2 C2 112.3(4) no O3 S2 C1 107.1(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C1A 1.487(5) no C1A C1B 1.529(5) no C1A C1' 1.511(5) no C1B C1G 1.521(7) no C1G C1D1 1.460(12) no C1G C1D2 1.520(9) no C1' O1' 1.216(5) no C1' N2 1.326(5) no C2A C2B 1.532(7) no C2A C2' 1.511(5) no N2 C2A 1.462(5) no C2' O21' 1.251(4) no C2' O22' 1.234(6) no S1 S2 1.267(5) no S1 O3 1.569(7) no S1 C1 1.818(8) no S1 C2 1.767(12) no S2 O3 1.492(7) no S2 C1 1.739(9) no S2 C2 1.666(12) no 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 N1 C1A C1' N2 137.3(3) no C1A C1' N2 C2A 174.4(3) no N1 C1A C1B C1G 175.6(4) no C1A C1B C1G C1D1 59.1(7) no C1A C1B C1G C1D2 -176.1(5) no C1' N2 C2A C2' -151.8(4) no N2 C2A C2' O21' 171.9(3) no N2 C2A C2' O22' -11.8(5) no