#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001830.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2001830 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1993 _journal_volume C49 _journal_page_first 828 _journal_page_last 830 _publ_section_title ; Structure du (2S,6'R)-2-Amino-2-hydroxy-3-(1,2:3,4-di-o-isopropylid\`ene- \a-D-galactopyranos-6-yl)acetate de m\'ethyle ; loop_ _publ_author_name 'Chiaroni, A.' 'Riche, C.' 'El Hadrami, E.M.' 'Lavergne, J.-P.' 'Viallefont, P.' _chemical_name_systematic ; (2S,3R)-2-amino-3-hydroxyl-3-(1,2:3,4-di-o-isopropylid\`ene- \a-D-galactopyranos-5-yl) propanoate de m\'ethyle ; _chemical_formula_sum 'C15 H25 N1 O8 ' _chemical_formula_weight 347.36 _chemical_melting_point 132(2) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z _cell_length_a 5.648(2) _cell_length_b 26.369(8) _cell_length_c 11.868(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.19(2) _cell_angle_gamma 90.00 _cell_volume 1767.5(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.05 _cell_measurement_theta_max 21.24 _cell_measurement_temperature 293 _exptl_crystal_description prisme _exptl_crystal_colour colourless _exptl_crystal_size_max .30 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .05 _exptl_crystal_density_diffrn 1.31 _exptl_crystal_density_meas ? _exptl_crystal_F_000 744.00 _exptl_absorpt_coefficient_mu 0.86 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \q/2\q _diffrn_reflns_number 2827 _diffrn_reflns_av_R_equivalents .021 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 59.90 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -4 2 2 0 1 -1 6 2 _reflns_number_total 2689 _reflns_number_observed 2028 _reflns_observed_criterion refl_observed_if_I_>_3.0_sigma(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type userblock _refine_ls_R_factor_obs .038 _refine_ls_wR_factor_obs .051 _refine_ls_goodness_of_fit_obs .98 _refine_ls_number_reflns 2028 _refine_ls_number_parameters 226 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F)+0.0016F^2^]' _refine_ls_shift/esd_max .09 _refine_diff_density_max .17 _refine_diff_density_min -.16 _atom_type_scat_source 'IntTabIV Tome 2.2B' 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 _atom_site_calc_attached_atom C1'_A 1.2100(8) 0.5578(2) 0.7932(4) 0.045(5) Uani ? ? C2'_A 1.0165(9) 0.5201(2) 0.8249(4) 0.047(5) Uani ? ? C3'_A 0.9168(9) 0.5268(2) 0.9412(4) 0.049(5) Uani ? ? C4'_A 0.8700(7) 0.5821(2) 0.9753(4) 0.039(4) Uani ? ? C5'_A 1.0043(7) 0.6195(2) 0.9018(3) 0.035(4) Uani ? ? C3_A 1.0591(8) 0.6693(2) 0.9630(3) 0.035(4) Uani ? ? C2_A 1.2029(8) 0.7076(2) 0.8915(3) 0.040(4) Uani ? ? C1_A 1.0372(9) 0.7409(2) 0.8242(4) 0.047(5) Uani ? ? C9_A 0.9368(9) 0.5496(2) 0.6469(4) 0.050(5) Uani ? ? C10_A 0.7671(12) 0.5868(3) 0.5952(5) 0.078(7) Uani ? ? C11_A 1.0058(13) 0.5081(2) 0.5660(5) 0.077(7) Uani ? ? C12_A 1.0714(9) 0.5395(2) 1.1193(4) 0.048(5) Uani ? ? C13_A 0.9338(12) 0.5102(2) 1.2069(5) 0.074(7) Uani ? ? C14_A 1.3132(12) 0.5534(3) 1.1605(7) 0.097(9) Uani ? ? C15_A 0.7402(12) 0.7427(3) 0.6862(6) 0.093(8) Uani ? ? O1_A 1.1433(5) 0.57540(10) 0.6850(2) 0.049(3) Uani ? ? O2_A 0.8299(6) 0.52980(10) 0.7460(3) 0.052(3) Uani ? ? O3_A 1.0946(8) 0.51070(10) 1.0186(3) 0.066(4) Uani ? ? O4_A 0.9399(7) 0.58380(10) 1.0896(3) 0.055(4) Uani ? ? O5_A 1.2287(5) 0.59880(10) 0.8688(2) 0.041(3) Uani ? ? O6_A 0.8455(6) 0.69190(10) 0.9981(3) 0.045(3) Uani ? ? O8_A 1.0240(9) 0.7860(2) 0.8340(3) 0.082(5) Uani ? ? O9_A 0.9104(6) 0.71480(10) 0.7499(3) 0.061(4) Uani ? ? N7_A 1.3517(8) 0.7391(2) 0.9655(3) 0.054(5) Uani ? ? C1'_B 0.3049(8) 0.3665(2) 0.6045(4) 0.044(4) Uani ? ? C2'_B 0.5093(9) 0.4024(2) 0.6372(4) 0.050(5) Uani ? ? C3'_B 0.6067(9) 0.3937(2) 0.7543(4) 0.048(5) Uani ? ? C4'_B 0.6368(8) 0.3385(2) 0.7853(4) 0.041(4) Uani ? ? C5'_B 0.5011(7) 0.3022(2) 0.7100(3) 0.035(4) Uani ? ? C3_B 0.4400(7) 0.2524(2) 0.7676(3) 0.034(4) Uani ? ? C2_B 0.2955(8) 0.2149(2) 0.6963(3) 0.038(4) Uani ? ? C1_B 0.4565(9) 0.1814(2) 0.6286(4) 0.048(5) Uani ? ? C9_B 0.5733(9) 0.3758(2) 0.4580(4) 0.055(5) Uani ? ? C10_B 0.7325(12) 0.3383(3) 0.3991(6) 0.085(8) Uani ? ? C11_B 0.5086(14) 0.4203(3) 0.3852(5) 0.087(8) Uani ? ? C12_B 0.4337(8) 0.3813(2) 0.9291(4) 0.046(5) Uani ? ? C13_B 0.5601(10) 0.4064(2) 1.0257(5) 0.064(6) Uani ? ? C14_B 0.1800(10) 0.3701(3) 0.9574(6) 0.091(9) Uani ? ? C15_B 0.7608(11) 0.1801(3) 0.4921(5) 0.085(8) Uani ? ? O1_B 0.3636(6) 0.3505(2) 0.4939(3) 0.057(4) Uani ? ? O2_B 0.6893(6) 0.39170(10) 0.5586(3) 0.054(3) Uani ? ? O3_B 0.4349(8) 0.41230(10) 0.8314(3) 0.068(4) Uani ? ? O4_B 0.5598(6) 0.33650(10) 0.9005(3) 0.054(4) Uani ? ? O5_B 0.2796(5) 0.32420(10) 0.6755(3) 0.042(3) Uani ? ? O6_B 0.6529(5) 0.22910(10) 0.8045(2) 0.045(3) Uani ? ? O8_B 0.4706(8) 0.1365(2) 0.6373(3) 0.075(5) Uani ? ? O9_B 0.5854(6) 0.20830(10) 0.5548(3) 0.058(4) Uani ? ? N7_B 0.1476(8) 0.1832(2) 0.7695(3) 0.051(4) Uani ? ? HO6_A 0.831(8) 0.696(2) 1.080(2) 0.050 Uiso ? ? HN7a_A 1.296(9) 0.7750(10) 0.955(4) 0.060 Uiso ? ? HN7b_A 1.511(5) 0.722(2) 0.959(4) 0.060 Uiso ? ? H1'_A 1.36906 0.54118 0.79524 0.050 Uiso calc C1'_A H2'_A 1.08467 0.48504 0.82342 0.052 Uiso calc C2'_A H3'_A 0.76392 0.50771 0.94212 0.054 Uiso calc C3'_A H4'_A 0.70108 0.59229 0.96471 0.043 Uiso calc C4'_A H5'_A 0.89916 0.62612 0.83544 0.039 Uiso calc C5'_A H3_A 1.16142 0.66046 1.02910 0.039 Uiso calc C3_A H2_A 1.30625 0.68826 0.83821 0.044 Uiso calc C2_A H10a_A 0.60987 0.57002 0.58374 0.086 Uiso calc C10_A H10b_A 0.74829 0.61651 0.64653 0.086 Uiso calc C10_A H10c_A 0.82985 0.59841 0.52095 0.086 Uiso calc C10_A H11a_A 1.11855 0.48436 0.60421 0.085 Uiso calc C11_A H11b_A 0.86115 0.48905 0.54207 0.085 Uiso calc C11_A H11c_A 1.08351 0.52335 0.49860 0.085 Uiso calc C11_A H13a_A 1.02122 0.47828 1.22605 0.081 Uiso calc C13_A H13b_A 0.91553 0.53130 1.27609 0.081 Uiso calc C13_A H13c_A 0.77411 0.50137 1.17600 0.081 Uiso calc C13_A H14a_A 1.39847 0.57278 1.10058 0.106 Uiso calc C14_A H14b_A 1.29955 0.57497 1.22960 0.106 Uiso calc C14_A H14c_A 1.40392 0.52193 1.17904 0.106 Uiso calc C14_A H15a_A 0.65544 0.71926 0.63344 0.102 Uiso calc C15_A H15b_A 0.62322 0.75859 0.73853 0.102 Uiso calc C15_A H15c_A 0.82208 0.76971 0.64210 0.102 Uiso calc C15_A HO6_B 0.667(8) 0.240(2) 0.884(2) 0.050 Uiso ? ? HN7a_B 0.164(9) 0.1460(10) 0.763(4) 0.056 Uiso ? ? HN7b_B -0.019(4) 0.195(2) 0.757(4) 0.056 Uiso ? ? H1'_B 0.14960 0.38444 0.61090 0.048 Uiso calc C1'_B H2'_B 0.45191 0.43819 0.63659 0.055 Uiso calc C2'_B H3'_B 0.76491 0.41072 0.75705 0.053 Uiso calc C3'_B H4'_B 0.80394 0.32695 0.77508 0.045 Uiso calc C4'_B H5'_B 0.60864 0.29537 0.64483 0.039 Uiso calc C5'_B H3_B 0.33408 0.26139 0.83197 0.038 Uiso calc C3_B H2_B 0.19254 0.23467 0.64364 0.042 Uiso calc C2_B H10a_B 0.89140 0.35389 0.38619 0.092 Uiso calc C10_B H10b_B 0.75179 0.30720 0.44719 0.092 Uiso calc C10_B H10c_B 0.66095 0.32835 0.32519 0.092 Uiso calc C10_B H11a_B 0.40333 0.44388 0.42834 0.096 Uiso calc C11_B H11b_B 0.65563 0.43883 0.36253 0.096 Uiso calc C11_B H11c_B 0.42349 0.40827 0.31624 0.096 Uiso calc C11_B H13a_B 0.47440 0.43812 1.04728 0.069 Uiso calc C13_B H13b_B 0.56458 0.38277 1.09171 0.069 Uiso calc C13_B H13c_B 0.72547 0.41499 1.00286 0.069 Uiso calc C13_B H14a_B 0.10144 0.35353 0.89141 0.100 Uiso calc C14_B H14b_B 0.17380 0.34698 1.02392 0.100 Uiso calc C14_B H14c_B 0.09646 0.40253 0.97545 0.100 Uiso calc C14_B H15a_B 0.84603 0.20361 0.43989 0.093 Uiso calc C15_B H15b_B 0.87675 0.16441 0.54542 0.093 Uiso calc C15_B H15c_B 0.68093 0.15290 0.44720 0.093 Uiso calc C15_B