#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004900.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_2004900 loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Caracelli, I.' 'Varanda, N. A.' 'Brockson, U.' _publ_contact_author ; Prof. J. Zukerman-Schpector Departamento Qu\'imica Universidade Federal de S\~ao Carlos Caixa Postal 676 13565-905 S\~ao Carlos SP Brazil ; _publ_section_title ; Synthesis and Relative Configuration of (+-)-(1\a,2\b,3\b,4\a)-1,2,3,4-Cyclopentanetetrol 1-Acetate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1298 _journal_page_last 1299 _journal_paper_doi 10.1107/S0108270195015812 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C7 H12 O5' _chemical_formula_sum 'C7 H12 O5' _chemical_formula_weight 176.17 _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _audit_creation_method 'manual editing' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 6.3740(10) _cell_length_b 9.917(2) _cell_length_c 26.743(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 19.00 _cell_measurement_theta_min 9 _cell_volume 1690.5(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD-4 Software' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1483 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 1.52 _diffrn_standards_decay_% -0.9 _diffrn_standards_interval_time 1800 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.384 _exptl_crystal_description irregular _exptl_crystal_F_000 752 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.396 _refine_diff_density_min -0.363 _refine_ls_extinction_coef 0.025(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.082 _refine_ls_goodness_of_fit_obs 1.068 _refine_ls_hydrogen_treatment 'refxyz, one common U' _refine_ls_matrix_type full _refine_ls_number_parameters 147 _refine_ls_number_reflns 1464 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 2.838 _refine_ls_restrained_S_obs 1.068 _refine_ls_R_factor_all 0.0711 _refine_ls_R_factor_obs 0.0472 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.4987P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.3476 _refine_ls_wR_factor_obs 0.1185 _reflns_number_observed 1155 _reflns_number_total 1483 _reflns_observed_criterion >2sigma(I) _cod_data_source_file li1141.cif _cod_data_source_block default _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-17 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.4987P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0590P)^2^+1.4987P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1690.6(8) _cod_database_code 2004900 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -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 O1 0.0321(9) 0.0295(9) 0.0589(12) -0.0032(8) -0.0117(8) -0.0010(7) O2 0.0508(11) 0.0262(9) 0.0411(10) -0.0004(8) -0.0082(8) 0.0070(8) O3 0.0285(9) 0.0555(12) 0.0432(11) 0.0095(9) 0.0038(7) -0.0015(8) O4 0.0434(10) 0.0511(11) 0.0327(9) 0.0014(8) 0.0012(8) -0.0055(8) O5 0.097(2) 0.168(3) 0.072(2) -0.019(2) 0.028(2) -0.082(2) C1 0.0377(13) 0.0305(12) 0.0343(13) 0.0006(10) 0.0003(10) -0.0004(11) C2 0.0300(13) 0.0284(12) 0.0370(12) -0.0033(10) 0.0022(10) 0.0008(10) C3 0.0303(12) 0.0260(11) 0.0308(11) -0.0032(9) -0.0039(10) 0.0019(10) C4 0.0279(12) 0.0363(13) 0.0336(12) 0.0007(10) 0.0010(10) 0.0038(10) C5 0.0345(14) 0.048(2) 0.044(2) 0.0108(12) 0.0029(11) 0.0114(12) C6 0.051(2) 0.062(2) 0.049(2) 0.0007(14) 0.0130(14) -0.010(2) C7 0.071(2) 0.094(3) 0.046(2) 0.004(2) 0.016(2) 0.004(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 O .1679(3) .6796(2) .31650(7) .0402(5) O2 O .3596(3) .9179(2) .29021(7) .0393(5) O3 O .8140(3) .8238(2) .30423(7) .0424(5) O4 O .4326(3) .6540(2) .43263(6) .0424(5) O5 O .1284(5) .5480(4) .43685(10) .1123(13) C1 C .4303(4) .6386(2) .37875(9) .0342(6) C2 C .2899(4) .7446(2) .35376(9) .0318(6) C3 C .4456(4) .8431(2) .33027(8) .0290(5) C4 C .6250(3) .7526(2) .31452(9) .0326(6) C5 C .6524(4) .6620(3) .35969(10) .0421(7) C6 C .2705(5) .6027(3) .45750(11) .0537(8) C7 C .2841(7) .6289(5) .51191(13) .0703(10) HO1 H .059(5) .729(3) .3103(12) .061(3) HO2 H .348(5) .996(4) .2978(12) .061(3) HO3 H .814(5) .853(3) .2748(13) .061(3) HC1 H .382(5) .547(3) .3697(11) .061(3) HC2 H .196(5) .787(3) .3771(12) .061(3) HC3 H .501(5) .900(3) .3565(12) .061(3) HC4 H .582(5) .698(3) .2848(12) .061(3) HC5 H .732(5) .715(3) .3838(12) .061(3) H'C5 H .726(5) .579(3) .3509(12) .061(3) HC7 H .289(5) .723(4) .5170(12) .061(3) H'C7 H .418(6) .632(3) .5245(12) .061(3) H"C7 H .169(5) .596(3) .5297(12) .061(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C6 O4 C1 116.7(2) yes O4 C1 C5 107.9(2) yes O4 C1 C2 111.5(2) yes C5 C1 C2 107.0(2) yes O1 C2 C3 111.0(2) yes O1 C2 C1 108.3(2) yes C3 C2 C1 103.8(2) yes O2 C3 C4 113.2(2) yes O2 C3 C2 113.3(2) yes C4 C3 C2 103.1(2) yes O3 C4 C3 113.6(2) yes O3 C4 C5 110.5(2) yes C3 C4 C5 102.5(2) yes C4 C5 C1 104.5(2) yes O5 C6 O4 122.2(3) yes O5 C6 C7 125.4(3) yes O4 C6 C7 112.3(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.419(3) yes O2 C3 1.414(3) yes O3 C4 1.423(3) yes O4 C6 1.330(3) yes O4 C1 1.449(3) yes O5 C6 1.191(4) yes C1 C5 1.523(4) yes C1 C2 1.534(3) yes C2 C3 1.528(3) yes C3 C4 1.513(3) yes C4 C5 1.516(3) yes C6 C7 1.481(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 14105903