#------------------------------------------------------------------------------ #$Date$ #$Revision$ #$URL$ #------------------------------------------------------------------------------ # # 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_2219093 loop_ _publ_author_name 'Booth, K. Victoria' 'Jenkinson, Sarah F.' 'Rao, Devendar' 'Simonisi, Tsuyosi' 'Fleet, George W. J.' 'Izumori, Ken' 'Watkin, David J.' _publ_section_title ; 6-Azido-6-deoxy-\a-L-galactose (6-azido-L-fucose) monohydrate ; _journal_coeditor_code LH2654 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1568 _journal_page_last o1569 _journal_volume 64 _journal_year 2008 _chemical_formula_iupac 'C6 H11 N3 O5, H2 O' _chemical_formula_moiety 'C6 H11 N3 O5, H2 O' _chemical_formula_sum 'C6 H13 N3 O6' _chemical_formula_weight 223.19 _chemical_name_common ; 6-azido-L-fucose monohydrate ; _chemical_name_systematic ; 6-Azido-6-deoxy-\a-L-galactose 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 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.9687(3) _cell_length_b 7.7395(4) _cell_length_c 20.9768(11) _cell_measurement_reflns_used 2018 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 969.02(9) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 7317 _diffrn_reflns_theta_full 25.777 _diffrn_reflns_theta_max 27.422 _diffrn_reflns_theta_min 5.175 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.137 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.37 _refine_diff_density_min -0.36 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.8037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1095 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0331 _refine_ls_shift/su_max 0.000272 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(F^2^)] ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0726 _refine_ls_wR_factor_gt 0.0675 _refine_ls_wR_factor_ref 0.0726 _reflns_number_gt 792 _reflns_number_total 1296 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file lh2654.cif _[local]_cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 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_occupancy O O1 0.7366(3) 0.6574(2) 0.68646(7) 0.0240 Uani 1.0000 C C2 0.8440(4) 0.5120(3) 0.65721(11) 0.0207 Uani 1.0000 C C3 0.8824(4) 0.3657(4) 0.70492(11) 0.0198 Uani 1.0000 O O4 1.0088(3) 0.4176(3) 0.76006(7) 0.0239 Uani 1.0000 C C5 0.6592(4) 0.2991(4) 0.72879(11) 0.0185 Uani 1.0000 O O6 0.7020(3) 0.1614(2) 0.77263(7) 0.0218 Uani 1.0000 C C7 0.5141(4) 0.2396(3) 0.67315(11) 0.0203 Uani 1.0000 O O8 0.6145(3) 0.0996(3) 0.64297(8) 0.0276 Uani 1.0000 O O9 0.4833(3) 0.3840(2) 0.63098(7) 0.0228 Uani 1.0000 C C10 0.6911(4) 0.4467(4) 0.60441(11) 0.0223 Uani 1.0000 C C11 0.6234(5) 0.5891(4) 0.55904(11) 0.0286 Uani 1.0000 N N12 0.5055(4) 0.5214(3) 0.50147(10) 0.0336 Uani 1.0000 N N13 0.3088(4) 0.4780(4) 0.51035(10) 0.0347 Uani 1.0000 N N14 0.1278(4) 0.4350(5) 0.51097(11) 0.0585 Uani 1.0000 O O15 0.7358(3) 0.5841(3) 0.38440(7) 0.0372 Uani 1.0000 H H21 0.9866 0.5468 0.6385 0.0251 Uiso 1.0000 H H31 0.9606 0.2684 0.6830 0.0246 Uiso 1.0000 H H51 0.5793 0.3928 0.7511 0.0236 Uiso 1.0000 H H71 0.3616 0.2056 0.6878 0.0253 Uiso 1.0000 H H101 0.7643 0.3512 0.5817 0.0281 Uiso 1.0000 H H111 0.7596 0.6432 0.5432 0.0344 Uiso 1.0000 H H112 0.5329 0.6774 0.5803 0.0343 Uiso 1.0000 H H152 0.6532 0.5377 0.4105 0.0561 Uiso 1.0000 H H11 0.8239 0.7312 0.6983 0.0373 Uiso 1.0000 H H41 1.1103 0.4866 0.7514 0.0381 Uiso 1.0000 H H151 0.6582 0.6044 0.3527 0.0563 Uiso 1.0000 H H81 0.5011 0.0423 0.6335 0.0441 Uiso 1.0000 H H62 0.5844 0.1468 0.7909 0.0334 Uiso 1.0000 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 0.0231(9) 0.0184(10) 0.0306(9) 0.0001(9) 0.0005(9) -0.0023(9) C2 0.0192(13) 0.0202(16) 0.0226(12) 0.0007(13) 0.0055(12) -0.0010(13) C3 0.0164(12) 0.0236(18) 0.0193(12) 0.0008(13) -0.0022(11) -0.0033(13) O4 0.0215(9) 0.0256(11) 0.0247(9) -0.0089(9) -0.0044(8) 0.0023(9) C5 0.0192(13) 0.0169(16) 0.0193(12) -0.0005(12) 0.0002(11) 0.0020(13) O6 0.0193(9) 0.0225(11) 0.0236(8) 0.0003(9) 0.0017(8) 0.0046(10) C7 0.0217(13) 0.0184(14) 0.0207(13) 0.0012(14) -0.0002(13) -0.0003(13) O8 0.0269(10) 0.0248(11) 0.0310(9) -0.0028(10) -0.0001(9) -0.0065(10) O9 0.0194(9) 0.0267(11) 0.0223(9) -0.0011(9) 0.0005(8) 0.0043(9) C10 0.0218(14) 0.0238(16) 0.0213(12) 0.0001(13) 0.0043(12) 0.0004(13) C11 0.0293(15) 0.0334(17) 0.0232(13) -0.0028(16) -0.0001(12) 0.0066(15) N12 0.0253(12) 0.0542(19) 0.0213(11) -0.0009(13) 0.0003(11) 0.0049(13) N13 0.0364(15) 0.0501(19) 0.0174(13) 0.0037(14) 0.0003(11) 0.0006(13) N14 0.0350(16) 0.107(3) 0.0336(15) -0.0156(19) 0.0022(14) -0.0111(19) O15 0.0357(10) 0.0476(13) 0.0283(9) 0.0078(12) 0.0071(9) 0.0092(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.433(3) no O1 H11 0.812 no C2 C3 1.529(3) no C2 C10 1.522(3) no C2 H21 0.975 no C3 O4 1.438(3) no C3 C5 1.514(3) no C3 H31 0.999 no O4 H41 0.828 no C5 O6 1.431(3) no C5 C7 1.524(3) no C5 H51 0.986 no O6 H62 0.807 no C7 O8 1.391(3) no C7 O9 1.437(3) no C7 H71 0.997 no O8 H81 0.834 no O9 C10 1.444(3) no C10 C11 1.511(4) no C10 H101 0.982 no C11 N12 1.493(3) no C11 H111 0.973 no C11 H112 0.978 no N12 N13 1.235(3) no N13 N14 1.130(3) no O15 H152 0.820 no O15 H151 0.825 no 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 C2 O1 H11 113.3 no O1 C2 C3 111.62(19) no O1 C2 C10 107.7(2) no C3 C2 C10 108.7(2) no O1 C2 H21 110.3 no C3 C2 H21 109.7 no C10 C2 H21 108.8 no C2 C3 O4 113.5(2) no C2 C3 C5 109.7(2) no O4 C3 C5 106.90(18) no C2 C3 H31 109.1 no O4 C3 H31 109.6 no C5 C3 H31 107.9 no C3 O4 H41 112.7 no C3 C5 O6 108.02(19) no C3 C5 C7 110.46(18) no O6 C5 C7 111.6(2) no C3 C5 H51 109.4 no O6 C5 H51 109.2 no C7 C5 H51 108.1 no C5 O6 H62 104.7 no C5 C7 O8 109.8(2) no C5 C7 O9 108.0(2) no O8 C7 O9 112.39(18) no C5 C7 H71 111.2 no O8 C7 H71 109.2 no O9 C7 H71 106.2 no C7 O8 H81 100.0 no C7 O9 C10 112.87(18) no C2 C10 O9 110.25(19) no C2 C10 C11 112.1(2) no O9 C10 C11 104.97(19) no C2 C10 H101 109.6 no O9 C10 H101 108.5 no C11 C10 H101 111.2 no C10 C11 N12 112.3(3) no C10 C11 H111 107.7 no N12 C11 H111 105.6 no C10 C11 H112 111.8 no N12 C11 H112 110.7 no H111 C11 H112 108.4 no C11 N12 N13 114.9(2) no N12 N13 N14 171.9(3) no H152 O15 H151 106.5 no 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 _geom_hbond_publ_flag O15 H152 N12 . 0.82 2.11 2.856(4) 152 no O1 H11 O4 3_756 0.81 1.96 2.760(4) 169 yes O4 H41 O6 3_756 0.83 1.83 2.648(4) 171 yes O15 H151 O4 4_664 0.83 2.19 2.989(4) 163 yes O8 H81 O15 2_456 0.83 1.90 2.732(4) 177 yes O6 H62 O1 3_646 0.81 1.98 2.755(4) 162 yes