#------------------------------------------------------------------------------ #$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180415 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/84/7208461.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_7208461 loop_ _publ_author_name 'Minkov, Vasily S.' 'Boldyreva, Elena V.' 'Drebushchak, Tatiana N.' 'G\"orbitz, Carl Henrik' _publ_section_title ; Stabilizing structures of cysteine-containing crystals with respect to variations of temperature and pressure by immobilizing amino acid side chains ; _journal_issue 18 _journal_name_full CrystEngComm _journal_page_first 5943 _journal_paper_doi 10.1039/c2ce25241d _journal_volume 14 _journal_year 2012 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C5 H9 N O3 S' _chemical_formula_sum 'C5 H9 N O3 S' _chemical_formula_weight 163.20 _chemical_name_common N-Acetyl-L-Cysteine _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 95.944(3) _cell_angle_beta 103.086(3) _cell_angle_gamma 102.516(3) _cell_formula_units_Z 1 _cell_length_a 5.04324(14) _cell_length_b 5.80332(17) _cell_length_c 6.4627(2) _cell_measurement_temperature 100(2) _cell_volume 177.525(10) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_av_sigmaI/netI 0.0220 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 14623 _diffrn_reflns_theta_full 41.15 _diffrn_reflns_theta_max 41.15 _diffrn_reflns_theta_min 3.28 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.401 _exptl_absorpt_correction_T_max 0.9497 _exptl_absorpt_correction_T_min 0.8528 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction, 2008)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 86 _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.265 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.045 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.09(2) _refine_ls_extinction_coef 0.09(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 96 _refine_ls_number_reflns 4713 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0236 _refine_ls_R_factor_gt 0.0232 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0079P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.0608 _reflns_number_gt 4651 _reflns_number_total 4713 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c2ce25241d.txt _cod_data_source_block NAC_100K _cod_database_code 7208461 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 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 _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags S1 S 0.197243(17) -0.071240(16) 0.782369(16) 0.01524(4) Uani 1 1 d D H1S H 0.250(3) 0.049(2) 0.9584(19) 0.018 Uiso 1 1 d D O1 O 0.27791(11) 0.45167(9) 0.47831(7) 0.01669(8) Uani 1 1 d . H1O H 0.1894 0.4501 0.3511 0.020 Uiso 1 1 calc R N1 N 0.59371(11) 0.46582(9) 0.86745(7) 0.01185(7) Uani 1 1 d . H1N H 0.4511 0.5327 0.8441 0.014 Uiso 1 1 calc R C1 C 0.55104(12) 0.03362(10) 0.75477(9) 0.01278(8) Uani 1 1 d . H11 H 0.6859 0.0291 0.8911 0.015 Uiso 1 1 calc R H12 H 0.5807 -0.0775 0.6402 0.015 Uiso 1 1 calc R O2 O 0.42911(14) 0.15861(11) 0.32362(8) 0.02248(11) Uani 1 1 d . C2 C 0.61557(11) 0.28762(10) 0.70041(8) 0.01105(7) Uani 1 1 d . H1 H 0.8145 0.3272 0.6895 0.013 Uiso 1 1 calc R O3 O 0.99040(11) 0.43538(10) 1.09361(8) 0.01679(8) Uani 1 1 d . C3 C 0.42948(12) 0.29319(10) 0.48087(9) 0.01263(8) Uani 1 1 d . C4 C 0.78799(12) 0.52936(11) 1.05639(9) 0.01230(8) Uani 1 1 d . C5 C 0.75522(15) 0.72161(12) 1.21556(10) 0.01692(10) Uani 1 1 d . H51 H 0.8913 0.8716 1.2187 0.020 Uiso 1 1 calc R H52 H 0.7887 0.6750 1.3589 0.020 Uiso 1 1 calc R H53 H 0.5643 0.7438 1.1731 0.020 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.01392(5) 0.01657(6) 0.01350(5) 0.00040(4) 0.00330(4) 0.00130(4) O1 0.0199(2) 0.01989(19) 0.00993(15) 0.00025(13) -0.00206(13) 0.01141(16) N1 0.01262(16) 0.01263(17) 0.00875(15) -0.00016(12) -0.00133(12) 0.00499(13) C1 0.01265(19) 0.01223(18) 0.01397(19) 0.00257(14) 0.00259(15) 0.00479(15) O2 0.0327(3) 0.0249(2) 0.01026(16) -0.00305(15) 0.00001(17) 0.0165(2) C2 0.01135(17) 0.01216(18) 0.00920(16) 0.00124(13) 0.00079(13) 0.00414(14) O3 0.01562(18) 0.0220(2) 0.01155(15) 0.00150(14) -0.00240(13) 0.00887(15) C3 0.0148(2) 0.01340(19) 0.00900(17) 0.00089(14) 0.00077(15) 0.00486(16) C4 0.0137(2) 0.01307(18) 0.00841(16) 0.00177(13) -0.00028(14) 0.00301(15) C5 0.0209(3) 0.0160(2) 0.01131(19) -0.00124(16) 0.00084(17) 0.00445(19) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 S1 H1S 93.0(7) C3 O1 H1O 109.5 C4 N1 C2 120.83(5) C4 N1 H1N 119.6 C2 N1 H1N 119.6 C2 C1 S1 114.03(4) C2 C1 H11 108.7 S1 C1 H11 108.7 C2 C1 H12 108.7 S1 C1 H12 108.7 H11 C1 H12 107.6 N1 C2 C3 112.33(4) N1 C2 C1 112.54(4) C3 C2 C1 109.68(5) N1 C2 H1 107.3 C3 C2 H1 107.3 C1 C2 H1 107.3 O2 C3 O1 124.65(6) O2 C3 C2 120.26(5) O1 C3 C2 115.09(5) O3 C4 N1 120.63(6) O3 C4 C5 122.13(5) N1 C4 C5 117.21(6) C4 C5 H51 109.5 C4 C5 H52 109.5 H51 C5 H52 109.5 C4 C5 H53 109.5 H51 C5 H53 109.5 H52 C5 H53 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C1 1.8116(6) S1 H1S 1.212(11) O1 C3 1.3163(7) O1 H1O 0.8400 N1 C4 1.3399(7) N1 C2 1.4557(7) N1 H1N 0.8800 C1 C2 1.5341(8) C1 H11 0.9900 C1 H12 0.9900 O2 C3 1.2153(7) C2 C3 1.5214(7) C2 H1 1.0000 O3 C4 1.2469(8) C4 C5 1.4998(9) C5 H51 0.9800 C5 H52 0.9800 C5 H53 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1O O3 0.84 1.72 2.5597(6) 176.5 1_454 S1 H1S O2 1.212(11) 2.295(12) 3.4478(5) 157.8(10) 1_556 N1 H1N S1 0.88 2.88 3.6952(5) 154.0 1_565 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 C4 N1 C2 C3 -163.28(5) C4 N1 C2 C1 72.35(7) S1 C1 C2 N1 61.93(5) S1 C1 C2 C3 -63.88(5) N1 C2 C3 O2 178.34(6) C1 C2 C3 O2 -55.72(8) N1 C2 C3 O1 -1.24(7) C1 C2 C3 O1 124.70(6) C2 N1 C4 O3 -0.64(9) C2 N1 C4 C5 177.51(5)