#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010215.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_2010215 loop_ _publ_author_name 'Bolte, M.' 'Beck, H.' 'Nieger, M.' 'Egert, E.' _publ_section_title ; Structural investigation of some lactides ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1717 _journal_page_last 1721 _journal_paper_doi 10.1107/S0108270194001629 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C17 H22 O6' _chemical_formula_weight 322.4 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 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 11.4050(10) _cell_length_b 8.3540(10) _cell_length_c 17.1420(10) _cell_measurement_reflns_used 60 _cell_measurement_temperature 293 _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 10 _cell_volume 1633.2(3) _diffrn_measurement_device 'STOE-Siemens four circle' _diffrn_measurement_method '\w/2\q profile fitting' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.008 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1500 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.09 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.311 _exptl_crystal_description 'Transparent block' _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.8 _exptl_crystal_size_min 0.8 _refine_diff_density_max 0.14 _refine_diff_density_min -0.12 _refine_ls_goodness_of_fit_obs 1.14 _refine_ls_hydrogen_treatment 'noref H(C) but refxyz H(O)' _refine_ls_number_parameters 224 _refine_ls_number_reflns 1361 _refine_ls_R_factor_obs 0.034 _refine_ls_shift/esd_max 0.02 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w=1/[\s^2^(F) + 0.0005F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.041 _reflns_number_observed 1361 _reflns_number_total 1490 _reflns_observed_criterion |F|>3\s(F) _cod_data_source_file na1070.cif _cod_data_source_block na1070_structure_2_of_4 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.0005F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(F) + 0.0005F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2010215 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .4493(2) .6874(2) .41840(10) .0470(10) C(2) .4290(2) .7866(3) .3593(2) .0380(10) O(2) .3553(2) .8893(2) .36730(10) .0530(10) C(3) .4946(2) .7680(3) .2833(2) .0350(10) O(4) .56030(10) .6191(2) .28020(10) .0400(10) C(5) .6092(2) .5570(3) .3442(2) .0400(10) O(5) .6949(2) .4747(2) .33750(10) .0610(10) C(6) .5471(2) .5767(3) .4209(2) .0380(10) C(31) .4083(2) .7596(3) .2159(2) .0500(10) C(61) .5001(2) .4129(3) .4514(2) .0420(10) C(62) .4388(3) .3209(4) .3862(2) .0640(10) C(63) .6019(3) .3162(4) .4854(2) .0640(10) C(64) .4103(2) .4443(3) .5154(2) .0470(10) O(65) .4594(2) .5393(2) .57520(10) .0570(10) C(66) .3746(3) .5866(4) .6300(2) .0590(10) C(1') .5836(2) .9065(3) .2773(2) .0400(10) O(1') .6510(2) .8938(2) .34650(10) .0540(10) C(2') .6566(2) .9019(3) .20320(10) .0370(10) C(3') .6244(2) .9917(3) .1391(2) .0480(10) C(4') .6901(3) .9906(4) .0717(2) .0590(10) C(5') .7893(3) .8984(3) .0670(2) .0590(10) C(6') .8220(2) .8064(4) .1296(2) .0570(10) C(7') .7577(2) .8088(3) .1978(2) .0460(10) H(6) .6055 .6199 .4553 .045 H(31a) .3697 .8603 .2078 .075 H(31b) .3512 .6792 .2284 .075 H(31c) .4493 .7294 .1692 .075 H(62a) .4931 .2861 .3469 .095 H(62b) .3810 .3895 .3630 .095 H(62c) .4008 .2294 .4088 .095 H(63a) .6601 .2991 .4458 .095 H(63b) .5728 .2147 .5032 .095 H(63c) .6363 .3728 .5284 .095 H(64a) .3853 .3439 .5371 .056 H(64b) .3440 .4990 .4935 .056 H(66a) .4112 .6414 .6728 .087 H(66b) .3336 .4942 .6492 .087 H(66c) .3201 .6572 .6047 .087 H(1') .5456 1.0087 .2733 .047 H(1'o) .6985 .966(4) .344(2) .80 H(3') .5548 1.0561 .1415 .057 H(4') .6664 1.0545 .0279 .071 H(5') .8356 .8983 .0202 .070 H(6') .8903 .7396 .1259 .068 H(7') .7827 .7461 .2417 .054 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 O(1) C(2) C(3) 120.5(2) no C(2) C(3) O(4) 112.0(2) no C(3) O(4) C(5) 121.1(2) no O(4) C(5) C(6) 118.6(2) no O(1) C(6) C(5) 114.0(2) no C(2) O(1) C(6) 123.7(2) no O(5) C(5) C(6) 122.1(2) no O(4) C(3) C(31) 105.4(2) no O(4) C(3) C(1') 107.4(2) no C(5) C(6) C(61) 111.1(2) no C(6) C(61) C(63) 109.2(2) no C(62) C(61) C(64) 107.8(2) no C(61) C(64) O(65) 110.7(2) no C(3) C(1') O(1') 104.2(2) no O(1') C(1') C(2') 113.6(2) no C(1') C(2') C(3') 120.4(2) no C(3') C(2') C(7') 118.1(2) no C(3') C(4') C(5') 120.1(3) no C(5') C(6') C(7') 120.7(3) no O(1) C(2) O(2) 118.5(2) no O(2) C(2) C(3) 121.0(2) no C(2) C(3) C(31) 109.9(2) no C(2) C(3) C(1') 107.9(2) no C(31) C(3) C(1') 114.2(2) no O(4) C(5) O(5) 118.9(2) no O(1) C(6) C(61) 107.7(2) no C(6) C(61) C(62) 110.7(2) no C(6) C(61) C(64) 108.8(2) no C(63) C(61) C(64) 109.1(2) no C(64) O(65) C(66) 111.7(2) no C(3) C(1') C(2') 113.4(2) no C(1') O(1') H(1'o) 105.(2) no C(1') C(2') C(7') 121.5(2) no C(2') C(3') C(4') 121.3(2) no C(4') C(5') C(6') 119.6(3) no C(2') C(7') C(6') 120.2(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(2) 1.329(3) no C(2) C(3) 1.510(4) no C(3) O(4) 1.453(3) no O(4) C(5) 1.337(3) no C(5) C(6) 1.502(4) no O(1) C(6) 1.450(3) no C(2) O(2) 1.209(3) no C(5) O(5) 1.200(3) no C(3) C(1') 1.543(3) no C(6) C(61) 1.560(3) no C(61) C(63) 1.531(4) no C(64) O(65) 1.412(3) no C(1') O(1') 1.417(3) no O(1') H(1'o) 0.81(3) no C(2') C(7') 1.394(3) no C(4') C(5') 1.371(4) no C(6') C(7') 1.381(4) no C(3) C(31) 1.519(4) no C(61) C(62) 1.526(4) no C(61) C(64) 1.524(4) no O(65) C(66) 1.406(4) no C(1') C(2') 1.520(3) no C(2') C(3') 1.381(3) no C(3') C(4') 1.377(4) no C(5') C(6') 1.371(5) 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 O(1) C(2) C(3) O(4) 10.5(3) no C(2) C(3) O(4) C(5) -34.2(3) no C(3) O(4) C(5) C(6) 34.7(3) no O(4) C(5) C(6) O(1) -10.5(3) no C(5) C(6) O(1) C(2) -12.6(3) no C(6) O(1) C(2) C(3) 11.7(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057395