#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003727.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_2003727 loop_ _publ_author_name 'Pom\'es Hern\'andez, R.' 'Duque Rodriguez, J.' 'Villena Rodriguez, R.' 'Soriano Garcia, M.' _publ_section_title ; Two Cyanacrylamides ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1575 _journal_page_last 1577 _journal_paper_doi 10.1107/S0108270194000442 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C11 H12 N2 O2' _chemical_formula_weight 204 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 98.94(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.083(2) _cell_length_b 15.551(6) _cell_length_c 13.647(5) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293 _cell_measurement_theta_max 40 _cell_measurement_theta_min 3 _cell_volume 1065.6(7) _diffrn_measurement_device 'Nicolet R3 four-circle' _diffrn_measurement_method 2\q/\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54060 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1685 _diffrn_reflns_theta_max 45 _diffrn_standards_decay_% <5 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.695 _exptl_absorpt_correction_type none _exptl_crystal_colour transparent _exptl_crystal_density_diffrn 1.27 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.9 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.14 _refine_diff_density_min -0.19 _refine_ls_goodness_of_fit_obs 3.16 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 234 _refine_ls_number_reflns 1095 _refine_ls_R_factor_obs 0.045 _refine_ls_shift/esd_max 0.1 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0001F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.057 _reflns_number_observed 1095 _reflns_number_total 1685 _reflns_observed_criterion I>3\s(I) _cod_data_source_file ab1059.cif _cod_data_source_block ab1059a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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^(F)+0.0001F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2003727 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .6139(1) .5655(1) .9080(1) 5.3(1) O(2) .6859(3) .2530(1) .9586(1) 5.3(1) N(1) 1.0962(4) .2158(1) .9307(2) 4.2(1) N(2) 1.2737(5) .3688(2) .7659(2) 6.4(1) C(1) .7966(4) .5111(2) .8756(2) 4.1(1) C(2) .9406(6) .5576(2) .8199(2) 5.4(1) C(3) .8466(7) .6423(2) .8169(2) 5.9(2) C(4) .6496(6) .6443(2) .8707(2) 5.6(1) C(5) .7893(5) .4251(2) .9084(2) 4.2(1) C(6) .9361(4) .3578(1) .8869(2) 3.8(1) C(7) .8953(4) .2709(2) .9286(2) 4.0(1) C(8) 1.0952(5) .1278(2) .9681(2) 4.5(1) C(9) 1.2268(7) .0700(2) .9012(3) 5.8(2) C(10) 1.2299(7) .1230(3) 1.0743(2) 6.1(2) C(11) 1.1251(5) .3654(2) .8207(2) 4.4(1) H(1) 1.230(5) .237(2) .915(2) .06(8) H(2) 1.076(6) .533(2) .787(2) .09(1) H(3) .902(6) .689(2) .785(2) .08(1) H(4) .546(5) .691(2) .890(2) .09(1) H(5) .663(5) .413(1) .947(2) .05(7) H(6) .908(5) .112(2) .961(2) .07(7) H(7) 1.426(8) .091(2) .907(2) .11(1) H(8) 1.131(7) .071(2) .833(3) .10(1) H(9) 1.224(6) .008(2) .926(2) .10(1) H(10) 1.134(6) .161(2) 1.118(2) .10(1) H(11) 1.424(7) .146(2) 1.083(3) .12(1) H(12) 1.231(6) .061(2) 1.096(2) .10(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 C(1) O(1) C(4) 107.3(2) yes C(7) N(1) C(8) 124.6(2) yes O(1) C(1) C(2) 107.7(2) yes O(1) C(1) C(5) 115.3(2) yes C(2) C(1) C(5) 137.0(3) yes C(1) C(2) C(3) 108.0(3) yes C(2) C(3) C(4) 106.8(3) yes O(1) C(4) C(3) 110.1(3) yes C(1) C(5) C(6) 128.7(3) yes C(5) C(6) C(7) 120.4(2) yes C(5) C(6) C(11) 121.8(2) yes C(7) C(6) C(11) 117.7(2) yes O(2) C(7) N(1) 123.2(2) yes O(2) C(7) C(6) 120.7(2) yes N(1) C(7) C(6) 116.1(2) yes N(1) C(8) C(9) 108.7(2) yes N(1) C(8) C(10) 110.9(2) yes C(9) C(8) C(10) 112.0(3) yes N(2) C(11) C(6) 177.6(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(1) 1.378(3) yes O(1) C(4) 1.352(3) yes O(2) C(7) 1.231(3) yes N(1) C(7) 1.331(3) yes N(1) C(8) 1.460(3) yes N(2) C(11) 1.143(3) yes C(1) C(2) 1.345(3) yes C(1) C(5) 1.414(4) yes C(2) C(3) 1.400(4) yes C(3) C(4) 1.327(5) yes C(5) C(6) 1.344(3) yes C(6) C(7) 1.493(3) yes C(6) C(11) 1.422(4) yes C(8) C(9) 1.510(4) yes C(8) C(10) 1.506(4) yes N(1) H(1) .81(3) no C(2) H(2) .95(3) no C(3) H(3) .92(3) no C(4) H(4) .96(3) no C(5) H(5) .91(2) no C(8) H(6) .97(3) no C(9) H(7) 1.05(4) no C(9) H(8) .98(4) no C(9) H(9) 1.02(4) no C(10) H(10) 1.01(3) no C(10) H(11) 1.04(3) no C(10) H(12) 1.01(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 7812590