#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202470.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_2202470 loop_ _publ_author_name 'K. Umadevi' 'K. Anitha' 'B. Sridhar' 'N. Srinivasan' 'R. K. Rajaram' _publ_section_title ; L-Aspartic acid monohydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1073 _journal_page_last o1075 _journal_paper_doi 10.1107/S1600536803014041 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C4 H7 N O4, H2 O' _chemical_formula_moiety 'C4 H7 N O4, H2 O' _chemical_formula_sum 'C4 H9 N O5' _chemical_formula_weight 151.12 _chemical_name_common 'L-aspartic acid monohydrate' _chemical_name_systematic 'L-aspartic acid monohydrate' _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_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.587(4) _cell_length_b 9.822(5) _cell_length_c 11.813(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 13.8 _cell_measurement_theta_min 8.0 _cell_volume 648.2(8) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD-4 Software' _computing_molecular_graphics 'PLATON (Spek, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _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 0.70165 _diffrn_reflns_av_R_equivalents 0.0854 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1318 _diffrn_reflns_theta_full 24.63 _diffrn_reflns_theta_max 24.63 _diffrn_reflns_theta_min 2.66 _diffrn_standards_decay_% none _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_T_max 0.958 _exptl_absorpt_correction_T_min 0.958 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_meas 1.54 _exptl_crystal_density_method 'Flotation in a mixture of carbon tetrachloride and xylene' _exptl_crystal_description block _exptl_crystal_F_000 320 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.333 _refine_diff_density_min -0.542 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 93 _refine_ls_number_reflns 1132 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.0626 _refine_ls_R_factor_gt 0.0613 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1360P)^2^+0.3381P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1711 _refine_ls_wR_factor_ref 0.1734 _reflns_number_gt 1091 _reflns_number_total 1132 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6237.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2202470 _cod_database_fobs_code 2202470 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 0.8829(4) 0.1742(2) -0.00394(19) 0.0281(6) Uani d . 1 . . O O2 0.9943(4) -0.0435(2) 0.0011(2) 0.0322(6) Uani d . 1 . . O C1 0.8759(5) 0.0573(3) 0.0356(2) 0.0211(7) Uani d . 1 . . C C2 0.6928(5) 0.0265(3) 0.1294(2) 0.0204(7) Uani d . 1 . . C H2 0.5635 -0.0266 0.0948 0.025 Uiso calc R 1 . . H N1 0.5849(5) 0.1570(3) 0.1709(2) 0.0225(6) Uani d . 1 . . N H1A 0.5289 0.2043 0.1123 0.034 Uiso calc R 1 . . H H1B 0.6961 0.2057 0.2066 0.034 Uiso calc R 1 . . H H1C 0.4656 0.1386 0.2184 0.034 Uiso calc R 1 . . H C3 0.7905(5) -0.0570(3) 0.2273(3) 0.0236(7) Uani d . 1 . . C H3A 0.8240 -0.1484 0.2008 0.028 Uiso calc R 1 . . H H3B 0.6686 -0.0634 0.2855 0.028 Uiso calc R 1 . . H C4 1.0170(6) 0.0020(3) 0.2793(3) 0.0215(7) Uani d . 1 . . C O3 1.1118(4) 0.1059(2) 0.2390(2) 0.0301(6) Uani d . 1 . . O O4 1.1037(5) -0.0630(3) 0.3683(2) 0.0451(7) Uani d . 1 . . O H4 1.2247 -0.0242 0.3907 0.068 Uiso calc R 1 . . H O11 0.3015(6) 0.7701(3) 0.1132(2) 0.0430(7) Uani d . 1 . . O H11 0.2037 0.8162 0.0855 0.037(11) Uiso d . 1 . . H H12 0.3390 0.7142 0.0674 0.072(19) Uiso d . 1 . . H 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 0.0359(11) 0.0217(11) 0.0268(11) -0.0021(9) 0.0069(10) 0.0077(10) O2 0.0363(12) 0.0256(11) 0.0348(12) 0.0058(10) 0.0098(11) -0.0020(10) C1 0.0208(14) 0.0244(14) 0.0179(13) -0.0016(11) 0.0004(11) 0.0007(12) C2 0.0206(14) 0.0162(14) 0.0246(15) -0.0016(12) 0.0014(12) -0.0001(11) N1 0.0232(12) 0.0187(12) 0.0256(13) 0.0034(10) 0.0022(10) 0.0019(10) C3 0.0257(15) 0.0171(14) 0.0280(15) -0.0026(12) 0.0053(13) 0.0077(12) C4 0.0220(13) 0.0180(14) 0.0244(14) 0.0025(11) 0.0054(12) 0.0027(12) O3 0.0275(11) 0.0237(12) 0.0391(12) -0.0059(9) -0.0041(10) 0.0068(10) O4 0.0454(16) 0.0453(16) 0.0445(14) -0.0009(14) -0.0070(14) 0.0067(13) O11 0.0516(16) 0.0395(14) 0.0380(14) 0.0107(13) -0.0034(13) -0.0022(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 O1 C1 O2 126.2(3) y O1 C1 C2 118.3(3) y O2 C1 C2 115.3(3) y N1 C2 C3 110.9(2) ? N1 C2 C1 109.5(2) ? C3 C2 C1 114.6(2) ? N1 C2 H2 107.2 ? C3 C2 H2 107.2 ? C1 C2 H2 107.2 ? C2 N1 H1A 109.5 ? C2 N1 H1B 109.5 ? H1A N1 H1B 109.5 ? C2 N1 H1C 109.5 ? H1A N1 H1C 109.5 ? H1B N1 H1C 109.5 ? C2 C3 C4 113.6(2) ? C2 C3 H3A 108.8 ? C4 C3 H3A 108.8 ? C2 C3 H3B 108.8 ? C4 C3 H3B 108.8 ? H3A C3 H3B 107.7 ? O3 C4 O4 123.0(3) ? O3 C4 C3 120.8(3) ? O4 C4 C3 116.2(3) ? C4 O4 H4 109.5 ? H11 O11 H12 107.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . 1.240(4) y O2 C1 . 1.259(4) y C1 C2 . 1.538(4) ? C2 N1 . 1.499(3) ? C2 C3 . 1.519(4) ? C2 H2 . 0.98 ? N1 H1A . 0.89 ? N1 H1B . 0.89 ? N1 H1C . 0.89 ? C3 C4 . 1.522(5) ? C3 H3A . 0.97 ? C3 H3B . 0.97 ? C4 O3 . 1.244(4) y C4 O4 . 1.322(4) y O4 H4 . 0.82 ? O11 H11 . 0.78 ? O11 H12 . 0.80 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1A O1 3_455 0.89 1.93 2.813(4) 171 N1 H1C O3 1_455 0.89 2.02 2.809(4) 147 O4 H4 O2 2_755 0.82 2.15 2.933(4) 161 N1 H1B O11 4_645 0.89 2.22 2.854(4) 128 O11 H11 O2 1_465 0.78 2.06 2.837(4) 170 O11 H12 O2 3_455 0.80 2.05 2.817(4) 160 N1 H1B O3 . 0.89 2.55 3.093(4) 120 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 O1 C1 C2 N1 -10.8(4) y O2 C1 C2 N1 173.9(3) y O1 C1 C2 C3 -136.2(3) y O2 C1 C2 C3 48.5(3) y N1 C2 C3 C4 -71.9(3) y C1 C2 C3 C4 52.8(3) y C2 C3 C4 O3 -2.9(4) y C2 C3 C4 O4 177.0(3) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21112232 2 PubChem 139066046