#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/20/2012001.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_2012001 loop_ _publ_author_name 'Subha Nandhini, M.' 'Krishnakumar, R.V.' 'Natarajan, S.' _publ_section_title ; DL-Alanine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 614 _journal_page_last 615 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C3 H7 N O2' _chemical_formula_sum 'C3 H7 N O2' _chemical_formula_weight 89.10 _chemical_name_common DL-alanine _chemical_name_systematic ; DL-Alanine ; _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00(12) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_formula_units_Z 4 _cell_length_a 12.0263(17) _cell_length_b 6.0321(9) _cell_length_c 5.829(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27 _cell_measurement_theta_min 15 _cell_volume 422.86(17) _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, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _diffrn_reflns_av_R_equivalents .0000 _diffrn_reflns_av_sigmaI/netI .0095 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 422 _diffrn_reflns_theta_max 67.58 _diffrn_reflns_theta_min 7.37 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .998 _exptl_absorpt_correction_T_max .99 _exptl_absorpt_correction_T_min .97 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_meas 1.39 _exptl_crystal_density_method floatation _exptl_crystal_description 'fine needles' _exptl_crystal_F_000 192 _exptl_crystal_size_max .42 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .18 _refine_diff_density_max .135 _refine_diff_density_min -.145 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_extinction_coef .012(3) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 422 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all .0254 _refine_ls_R_factor_gt .0252 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0571P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0719 _reflns_number_gt 417 _reflns_number_total 422 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file vj1132.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M Pna21 _cod_original_cell_volume 422.88(19) _cod_database_code 2012001 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' 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 .58960(11) .4862(2) .6045(3) .0356(4) Uani d . 1 . . O O2 .68614(12) .2009(2) .7409(3) .0328(4) Uani d . 1 . . O C2 .66363(15) .2231(3) .3380(3) .0224(4) Uani d . 1 . . C H2 .7419 .1804 .3237 .027 Uiso calc R 1 . . H C1 .64429(13) .3133(3) .5818(3) .0222(4) Uani d . 1 . . C C3 .59233(16) .0216(3) .2916(4) .0347(5) Uani d . 1 . . C H3A .6060 -.0308 .1387 .052 Uiso calc R 1 . . H H3B .5153 .0605 .3069 .052 Uiso calc R 1 . . H H3C .6104 -.0930 .3997 .052 Uiso calc R 1 . . H N1 .63948(12) .3976(2) .1659(3) .0258(4) Uani d . 1 . . N H1A .6815 .5160 .1942 .039 Uiso calc R 1 . . H H1B .5680 .4351 .1741 .039 Uiso calc R 1 . . H H1C .6544 .3463 .0261 .039 Uiso calc R 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 .0407(7) .0418(7) .0242(9) .0146(5) .0024(7) -.0047(6) O2 .0415(7) .0416(8) .0152(7) .0080(6) -.0017(6) .0006(6) C2 .0256(7) .0287(9) .0130(9) .0029(7) .0010(7) -.0009(8) C1 .0210(8) .0319(8) .0136(9) -.0013(6) .0004(6) -.0026(8) C3 .0457(11) .0340(9) .0245(13) -.0057(8) -.0022(9) -.0036(9) N1 .0300(7) .0326(8) .0148(8) .0002(6) .0003(6) .0002(6) 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(2) ? O2 C1 . 1.254(3) ? C2 N1 . 1.483(3) ? C2 C3 . 1.512(3) ? C2 C1 . 1.540(3) ? C2 H2 . .9800 ? C3 H3A . .9600 ? C3 H3B . .9600 ? C3 H3C . .9600 ? N1 H1A . .8900 ? N1 H1B . .8900 ? N1 H1C . .8900 ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 '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 N1 C2 C3 109.80(17) N1 C2 C1 110.13(15) C3 C2 C1 111.30(18) N1 C2 H2 108.5 C3 C2 H2 108.5 C1 C2 H2 108.5 O1 C1 O2 126.08(19) O1 C1 C2 118.42(19) O2 C1 C2 115.50(15) C2 C3 H3A 109.5 C2 C3 H3B 109.5 H3A C3 H3B 109.5 C2 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 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 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 O2 3_654 .89 1.96 2.817(2) 160 N1 H1B O1 2_664 .89 2.00 2.865(2) 165 N1 H1C O2 1_554 .89 1.92 2.804(3) 173 C2 H2 O1 3_644 .98 2.67 3.566(3) 153 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 N1 C2 C1 O1 16.3(2) C3 C2 C1 O1 -105.69(18) N1 C2 C1 O2 -163.97(16) C3 C2 C1 O2 74.0(2) _journal_paper_doi 10.1107/S010827010100261X