#------------------------------------------------------------------------------ #$Date$ #$Revision$ #$URL$ #------------------------------------------------------------------------------ # # 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_2218134 loop_ _publ_author_name 'Yamada, Kazuhiko' 'Sato, Akira' 'Shimizu, Tadashi' 'Yamazaki, Toshio' 'Yokoyama, Shigeyuki' _publ_section_title ; L-Alanine hydrochloride monohydrate ; _journal_coeditor_code HG2382 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o806 _journal_volume 64 _journal_year 2008 _chemical_formula_iupac 'C3 H8 N O2 +, Cl -, H2 O' _chemical_formula_moiety 'C3 H8 N O2 +, Cl -, H2 O' _chemical_formula_sum 'C3 H10 Cl N O3' _chemical_formula_weight 143.57 _chemical_name_common 'L-Alanine hydrochloride monohydrate' _chemical_name_systematic ; L-Alanine hydrochloride 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 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.1925(13) _cell_length_b 9.929(2) _cell_length_c 11.759(3) _cell_measurement_reflns_used 902 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 53.94 _cell_measurement_theta_min 7.44 _cell_volume 723.0(3) _computing_cell_refinement ; SAINT-Plus (Bruker, 2001) ; _computing_data_collection ; SMART for WNT/2000 (Bruker, 2001) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2001) ; _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.961 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method \w _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 0.0218 _diffrn_reflns_av_sigmaI/netI 0.0168 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 5762 _diffrn_reflns_theta_full 27.00 _diffrn_reflns_theta_max 27.00 _diffrn_reflns_theta_min 2.68 _diffrn_standards_decay_% 0.0 _diffrn_standards_number 263 _exptl_absorpt_coefficient_mu 0.462 _exptl_absorpt_correction_T_max 0.8549 _exptl_absorpt_correction_T_min 0.8189 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker 2001)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.319 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.194 _refine_diff_density_min -0.199 _refine_ls_abs_structure_details 'Flack (1983), 533 Friedel pairs' _refine_ls_abs_structure_Flack 0.02(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 84 _refine_ls_number_reflns 1467 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0195 _refine_ls_R_factor_gt 0.0193 _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^)+(0.0308P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.0533 _reflns_number_gt 1452 _reflns_number_total 1467 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file hg2382.cif _[local]_cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _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 Cl Cl 0.19971(4) 0.55991(3) 1.25180(2) 0.02475(10) Uani d . 1 C C1 0.8057(2) 0.60202(13) 0.88317(11) 0.0295(3) Uani d . 1 H H1A 0.9301 0.6167 0.8360 0.044 Uiso calc R 1 H H1B 0.7483 0.6872 0.9073 0.044 Uiso calc R 1 H H1C 0.6979 0.5540 0.8407 0.044 Uiso calc R 1 C C2 0.6780(2) 0.49201(12) 1.06398(10) 0.0249(2) Uani d . 1 N N 0.96092(17) 0.38728(10) 0.95162(8) 0.0230(2) Uani d . 1 H HA 1.0116 0.3443 1.0124 0.034 Uiso calc R 1 H HB 1.0676 0.4003 0.9021 0.034 Uiso calc R 1 H HC 0.8577 0.3381 0.9193 0.034 Uiso calc R 1 O O3 1.13229(15) 0.26883(10) 1.15289(8) 0.0261(2) Uani d . 1 O O1 0.60730(17) 0.38141(9) 1.08180(8) 0.0342(2) Uani d . 1 O O2 0.60094(18) 0.60494(10) 1.10708(9) 0.0374(2) Uani d . 1 H H2 0.4967 0.5880 1.1476 0.056 Uiso calc R 1 C C3 0.87031(18) 0.51981(12) 0.98686(10) 0.0228(2) Uani d . 1 H H3 0.9801 0.5694 1.0299 0.027 Uiso calc R 1 H H4 1.159(3) 0.335(2) 1.1930(16) 0.047(5) Uiso d . 1 H H5 1.050(3) 0.2271(18) 1.1882(14) 0.036(5) Uiso d . 1 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 Cl 0.02114(14) 0.02522(15) 0.02790(15) 0.00128(9) 0.00012(12) -0.00516(12) C1 0.0308(6) 0.0239(6) 0.0337(6) 0.0021(5) 0.0026(5) 0.0073(5) C2 0.0260(5) 0.0230(5) 0.0256(5) 0.0013(5) 0.0015(5) -0.0018(5) N 0.0232(5) 0.0200(5) 0.0257(5) 0.0019(4) 0.0028(4) 0.0023(4) O3 0.0281(5) 0.0235(4) 0.0268(5) -0.0044(4) 0.0023(4) -0.0008(4) O1 0.0398(5) 0.0238(4) 0.0389(5) -0.0059(4) 0.0160(4) -0.0029(4) O2 0.0384(5) 0.0244(4) 0.0494(6) 0.0011(4) 0.0183(5) -0.0046(4) C3 0.0227(5) 0.0183(5) 0.0274(6) -0.0003(4) 0.0011(5) -0.0002(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C3 1.5209(17) ? C1 H1A 0.9600 ? C1 H1B 0.9600 ? C1 H1C 0.9600 ? C2 O1 1.2006(16) yes C2 O2 1.3196(15) yes C2 C3 1.5223(16) yes N C3 1.4893(15) yes N HA 0.8900 ? N HB 0.8900 ? N HC 0.8900 ? O3 H4 0.82(2) ? O3 H5 0.78(2) ? O2 H2 0.8200 ? C3 H3 0.9800 ? 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 C3 C1 H1A 109.5 ? C3 C1 H1B 109.5 ? H1A C1 H1B 109.5 ? C3 C1 H1C 109.5 ? H1A C1 H1C 109.5 ? H1B C1 H1C 109.5 ? O1 C2 O2 125.34(11) yes O1 C2 C3 123.71(11) yes O2 C2 C3 110.95(10) yes C3 N HA 109.5 ? C3 N HB 109.5 ? HA N HB 109.5 ? C3 N HC 109.5 ? HA N HC 109.5 ? HB N HC 109.5 ? H4 O3 H5 104.4(17) ? C2 O2 H2 109.5 ? N C3 C1 110.50(10) ? N C3 C2 107.48(9) ? C1 C3 C2 111.65(11) ? N C3 H3 109.1 ? C1 C3 H3 109.1 ? C2 C3 H3 109.1 ? 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 C2 C3 N -6.06(18) yes O2 C2 C3 N 174.26(9) yes O1 C2 C3 C1 115.28(14) yes O2 C2 C3 C1 -64.39(14) yes 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 N HA O3 . 0.89 1.96 2.8479(14) 173.8 N HB Cl 2_664 0.89 2.31 3.1957(11) 170.6 N HC O3 4_457 0.89 1.95 2.8380(15) 179.5 O2 H2 Cl . 0.82 2.23 3.0446(11) 174.6 O3 H4 Cl 1_655 0.82(2) 2.35(2) 3.1432(12) 161.0(17) O3 H5 Cl 3_647 0.78(2) 2.38(2) 3.1283(11) 163.3(16)