#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007132.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_2007132 loop_ _publ_author_name ' Crisp, Geoffrey T.' ' Jiang, Yin-Lin ' ' Tiekink, Edward R.T. ' _publ_contact_author ; Dr ERT TIEKINK, Department of Chemistry, The University of Adelaide, AUSTRALIA 5005 ; _publ_section_title ; 2-(N-Acetylamino)pent-4-ynamide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 436 _journal_page_last 437 _journal_paper_doi 10.1107/S0108270197016429 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C7 H10 N2 O2' _chemical_formula_sum 'C7 H10 N2 O2' _chemical_formula_weight 154.17 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 97.780(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5160(10) _cell_length_b 12.962(2) _cell_length_c 8.5500(10) _cell_measurement_reflns_used 21 _cell_measurement_temperature 213 _cell_measurement_theta_max 27.2 _cell_measurement_theta_min 25.2 _cell_volume 825.29(19) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1992)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 213 _diffrn_measurement_device AFC6R _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2143 _diffrn_reflns_theta_max 27.6 _diffrn_reflns_theta_min 3.0 _diffrn_standards_decay_% 4.00 _diffrn_standards_interval_count 400 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 328.00 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.19 _refine_diff_density_min -0.19 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.151 _refine_ls_hydrogen_treatment 'refall (located from a difference map)' _refine_ls_matrix_type full _refine_ls_number_parameters 140 _refine_ls_number_reflns 1405 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .0441 _refine_ls_shift/esd_max 0.0055 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + (0.021F)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .0511 _reflns_number_observed 1405 _reflns_number_total 2001 _reflns_observed_criterion >2\sI _cod_data_source_file ta1190.cif _cod_data_source_block global _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + (0.021F)^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo) + (0.021F)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 825.3(2) _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C7 H10 N2 O2 ' _cod_database_code 2007132 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+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 .0577(9) .0314(7) .0206(6) .0055(6) .0090(6) .0030(5) O22 .0416(8) .0448(8) .0375(7) -.0072(6) -.0036(6) .0161(6) N1 .0422(9) .0268(8) .0242(8) .0052(7) .0094(7) .0026(6) N21 .0369(8) .0238(7) .0239(7) -.0008(6) .0050(6) .0025(6) C1 .0258(8) .0255(8) .0245(8) -.0022(7) .0033(6) .0006(6) C2 .0304(9) .0272(9) .0233(8) .0006(7) .0059(7) .0009(7) C3 .0320(10) .0350(10) .0410(10) .0057(8) .0063(8) -.0028(9) C4 .0300(10) .0460(10) .071(2) .0057(10) .0042(10) .0050(10) C5 .0370(10) .063(2) .148(3) -.0060(10) -.005(2) .013(2) C22 .0303(9) .0298(9) .0283(9) .0020(7) .0057(7) .0021(7) C23 .0370(10) .0380(10) .0440(10) -.0043(10) .0003(9) .0078(10) 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_calc_attached_atom O1 .5159(2) .15334(10) .03550(10) .0362(4) Uani ? ? O22 .2949(2) .08380(10) -.47510(10) .0421(4) Uani ? ? N1 .4552(2) .26630(10) -.1640(2) .0306(4) Uani ? ? N21 .4382(2) .01920(10) -.2470(2) .0281(4) Uani ? ? C1 .5146(2) .17680(10) -.1050(2) .0253(4) Uani ? ? C2 .5759(2) .09870(10) -.2204(2) .0268(4) Uani ? ? C3 .7547(2) .0480(2) -.1541(2) .0359(5) Uani ? ? C4 .8995(3) .1231(2) -.1154(3) .0493(6) Uani ? ? C5 1.0125(4) .1843(2) -.0813(4) .0840(10) Uani ? ? C22 .3073(2) .01830(10) -.3697(2) .0293(4) Uani ? ? C23 .1764(3) -.0691(2) -.3704(3) .0404(6) Uani ? ? H1a .462(3) .278(2) -.265(3) .042(6) Uiso ? ? H1b .418(3) .315(2) -.092(3) .050(6) Uiso ? ? H2 .583(2) .1330(10) -.323(2) .024(4) Uiso ? ? H3a .744(3) .006(2) -.051(2) .049(6) Uiso ? ? H3b .789(3) -.002(2) -.225(3) .051(6) Uiso ? ? H5 1.100(4) .234(2) -.058(4) .110(10) Uiso ? ? H21 .435(3) -.028(2) -.181(2) .038(6) Uiso ? ? H23a .209(3) -.116(2) -.288(3) .057(7) Uiso ? ? H23b .172(3) -.107(2) -.465(3) .079(9) Uiso ? ? H23c .077(5) -.044(2) -.364(4) .100(10) Uiso ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables' H 0.000 0.000 'International Tables' N 0.006 0.003 'International Tables' O 0.011 0.006 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 -2 2 -1 -1 2 1 -1 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 C1 N1 H1a 117.0(10) no C1 N1 H1b 117.0(10) no H1a N1 H1b 125.0(10) no C2 N21 C22 124.10(10) yes C2 N21 H21 119.0(10) no C22 N21 H21 116.0(10) no O1 C1 N1 123.1(2) yes O1 C1 C2 120.00(10) yes N1 C1 C2 116.90(10) yes N21 C2 C1 107.50(10) yes N21 C2 C3 108.90(10) yes N21 C2 H2 107.5(9) no C1 C2 C3 111.80(10) yes C1 C2 H2 109.5(10) no C3 C2 H2 111.5(10) no C2 C3 C4 112.8(2) yes C2 C3 H3a 111.0(10) no C2 C3 H3b 110.0(10) no C4 C3 H3a 107.0(10) no C4 C3 H3b 110.0(10) no H3a C3 H3b 103.0(10) no C3 C4 C5 178.1(3) yes C4 C5 H5 177.0(10) no O22 C22 N21 122.8(2) yes O22 C22 C23 122.2(2) yes N21 C22 C23 115.0(2) yes C22 C23 H23a 112.0(10) no C22 C23 H23b 110.0(10) no C22 C23 H23c 107(2) no H23a C23 H23b 106.0(10) no H23a C23 H23c 110(2) no H23b C23 H23c 109(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 ? ? 1.238(2) yes O22 C22 ? ? 1.233(2) yes N1 C1 ? ? 1.319(2) yes N1 H1a ? ? .88(2) no N1 H1b ? ? .95(2) no N21 C2 ? ? 1.456(2) yes N21 C22 ? ? 1.338(2) yes N21 H21 ? ? .83(2) no C1 C2 ? ? 1.528(2) yes C2 C3 ? ? 1.534(2) yes C2 H2 ? ? .99(2) no C3 C4 ? ? 1.464(3) yes C3 H3a ? ? 1.05(2) no C3 H3b ? ? .94(2) no C4 C5 ? ? 1.169(3) yes C5 H5 ? ? .92(3) no C22 C23 ? ? 1.500(3) yes C23 H23a ? ? .94(2) no C23 H23b ? ? .94(3) no C23 H23c ? ? .82(3) no