#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102119.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_2102119 loop_ _publ_author_name 'Dalhus, Bj\/orn' 'G\"orbitz, Carl Henrik' _publ_section_title ; Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 720 _journal_page_last 727 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C6 H13 N O2' _chemical_formula_weight 131.17 _chemical_name_systematic ; ? ; _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL _cell_angle_alpha 96.3320(10) _cell_angle_beta 90.6220(10) _cell_angle_gamma 109.4930(10) _cell_formula_units_Z 2 _cell_length_a 5.22890(10) _cell_length_b 5.41020(10) _cell_length_c 13.1095(3) _cell_measurement_reflns_used 4333 _cell_measurement_temperature 150(2) _cell_volume 347.020(10) _computing_structure_refinement 'SHELXTL (Sheldrick, 1995)' _computing_structure_solution 'SHELXTL (Sheldrick, 1995)' _diffrn_ambient_temperature 150(2) _diffrn_measurement_device 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0332 _diffrn_reflns_av_sigmaI/netI .0575 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 8317 _diffrn_reflns_theta_max 40 _diffrn_reflns_theta_min 3.13 _exptl_absorpt_coefficient_mu .093 _exptl_absorpt_correction_T_max .991 _exptl_absorpt_correction_T_min .955 _exptl_absorpt_correction_type 'multi-scan (Sheldrick, 1996)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.255 _exptl_crystal_description Plate _exptl_crystal_F_000 144 _exptl_crystal_size_max .50 _exptl_crystal_size_mid .50 _exptl_crystal_size_min .10 _refine_diff_density_max .620 _refine_diff_density_min -.463 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.056 _refine_ls_goodness_of_fit_obs 1.110 _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 5815 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_restrained_S_obs 1.110 _refine_ls_R_factor_all .0782 _refine_ls_R_factor_obs .0576 _refine_ls_shift/esd_max .001 _refine_ls_shift/esd_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.0250P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all .1698 _refine_ls_wR_factor_obs .1562 _reflns_number_observed 4439 _reflns_number_total 5815 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file os0046.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 ; _cod_database_code 2102119 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 .0163(2) .01012(14) .0230(2) .00421(11) .00542(14) .00458(13) O2 .0145(2) .0146(2) .0208(2) .00693(12) .00167(13) .00182(14) N1 .0159(2) .01003(15) .0154(2) .00513(12) .00445(14) .00233(13) C1 .0145(2) .0095(2) .0126(2) .00435(13) .00142(14) .00099(13) C2 .0131(2) .0091(2) .0135(2) .00361(12) .00200(14) .00155(13) C3 .0173(2) .0129(2) .0138(2) .00547(15) .0027(2) .00282(15) C4 .0230(3) .0190(2) .0170(3) .0045(2) -.0016(2) -.0006(2) C5 .0218(3) .0258(3) .0221(3) .0059(2) .0093(2) .0078(2) C6 .0444(5) .0363(4) .0186(3) -.0033(4) .0103(3) .0066(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol O1 .80323(9) .75963(8) .58960(4) .01627(9) Uani d . 1 O O2 .36212(9) .63846(9) .62394(4) .01616(9) Uani d . 1 O N1 .81846(10) .26922(9) .57840(4) .01351(8) Uani d . 1 N H1 .988(3) .389(3) .6066(10) .023(3) Uiso d . 1 H H2 .812(3) .114(3) .5854(10) .024(3) Uiso d . 1 H H3 .803(3) .282(3) .5104(10) .023(3) Uiso d . 1 H C1 .58380(11) .59662(10) .61346(4) .01216(8) Uani d . 1 C C2 .58889(10) .32193(10) .63253(4) .01191(8) Uani d . 1 C H4 .422(2) .1918(16) .6033(4) .014 Uiso calc R 1 H C3 .61101(12) .29197(11) .74779(5) .01447(9) Uani d . 1 C H5 .6824(9) .1440(18) .75333(8) .017 Uiso calc R 1 H C4 .81181(15) .54061(14) .80856(6) .02060(12) Uani d . 1 C H6 .9808(15) .6004(11) .7712(5) .031 Uiso calc R 1 H H7 .8542(14) .5001(6) .8772(6) .031 Uiso calc R 1 H H8 .7300(10) .6817(13) .8165(6) .031 Uiso calc R 1 H C5 .33004(15) .2148(2) .79270(6) .02330(13) Uani d . 1 C H9 .2639(7) .3641(15) .79461(6) .028 Uiso calc R 1 H H10 .2044(12) .0679(14) .7474(4) .028 Uiso calc R 1 H C6 .3293(2) .1342(2) .90085(7) .0371(2) Uani d . 1 C H11 .1417(19) .077(2) .9240(4) .056 Uiso calc R 1 H H12 .444(2) .2862(17) .9484(5) .056 Uiso calc R 1 H H13 .402(2) -.013(2) .9001(2) .056 Uiso calc R 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 '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 .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .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 C2 N1 H1 110.9(8) C2 N1 H2 108.7(9) H1 N1 H2 108.8(11) C2 N1 H3 110.2(8) H1 N1 H3 109.6(11) H2 N1 H3 108.5(12) O1 C1 O2 125.92(5) O1 C1 C2 116.80(5) O2 C1 C2 117.28(5) N1 C2 C1 109.39(4) N1 C2 C3 110.18(5) C1 C2 C3 113.02(4) N1 C2 H4 108.03(3) C1 C2 H4 108.03(3) C3 C2 H4 108.03(3) C5 C3 C4 111.87(6) C5 C3 C2 110.49(5) C4 C3 C2 111.92(5) C5 C3 H5 107.43(4) C4 C3 H5 107.43(4) C2 C3 H5 107.43(3) C3 C4 H6 109.47(4) C3 C4 H7 109.47(4) H6 C4 H7 109.5 C3 C4 H8 109.47(4) H6 C4 H8 109.5 H7 C4 H8 109.5 C6 C5 C3 113.28(7) C6 C5 H9 108.92(6) C3 C5 H9 108.92(4) C6 C5 H10 108.92(5) C3 C5 H10 108.92(4) H9 C5 H10 107.7 C5 C6 H11 109.47(5) C5 C6 H12 109.47(5) H11 C6 H12 109.5 C5 C6 H13 109.47(6) H11 C6 H13 109.5 H12 C6 H13 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.2592(7) yes O2 C1 1.2591(7) yes N1 C2 1.4927(7) yes N1 H1 .948(13) ? N1 H2 .845(14) ? N1 H3 .906(13) ? C1 C2 1.5427(7) yes C2 C3 1.5445(8) yes C2 H4 .963(12) ? C3 C5 1.5307(9) yes C3 C4 1.5328(9) yes C3 H5 .999(12) ? C4 H6 .989(8) ? C4 H7 .989(8) ? C4 H8 .989(8) ? C5 C6 1.5282(12) yes C5 H9 .977(10) ? C5 H10 .977(10) ? C6 H11 .987(10) ? C6 H12 .987(10) ? C6 H13 .987(10) ? 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 -22.95(7) yes O2 C1 C2 N1 157.62(5) ? O1 C1 C2 C3 100.20(6) ? O2 C1 C2 C3 -79.22(6) ? C1 C2 C3 C5 84.14(6) ? N1 C2 C3 C4 81.48(6) yes N1 C2 C3 C5 -153.14(5) yes C1 C2 C3 C4 -41.24(6) ? C4 C3 C5 C6 -64.80(9) ? C2 C3 C5 C6 169.79(7) yes