#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003601.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_2003601 loop_ _publ_author_name 'Steiner, T.' _publ_section_title ; N-(Propargyloxy)phthalimide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1135 _journal_page_last 1136 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C11 H7 N O3' _chemical_formula_weight 201.8 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_type_scat_source 'SHELX76 (Sheldrick, 1976)' _cell_angle_alpha 90 _cell_angle_beta 116.22(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.838(4) _cell_length_b 15.318(4) _cell_length_c 8.840(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 33.6 _cell_measurement_theta_min 10.8 _cell_volume 952.1(8) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1584 _diffrn_reflns_theta_max 120 _diffrn_standards_decay_% 1.4 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.83 _exptl_absorpt_correction_T_max 1.21 _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_type ' empirical (DIFABS; Walker & Stuart, 1983)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.40 _exptl_crystal_description Plate _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.21 _refine_diff_density_min -0.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.00 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_number_parameters 164 _refine_ls_number_reflns 1008 _refine_ls_R_factor_obs 0.049 _refine_ls_shift/esd_max 0.13 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.049 _reflns_number_observed 1008 _reflns_number_total 1368 _reflns_observed_criterion F>3\s(F) _[local]_cod_data_source_file se1071.cif _[local]_cod_data_source_block se1071a _[local]_cod_cif_authors_sg_H-M 'P 21/a' _[local]_cod_chemical_formula_sum_orig 'C11 H7 N1 O3' _cod_database_code 2003601 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,z -x,-y,-z 1/2-x,1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N .1455(5) .1898(2) .3249(5) .040(4) O1 .2674(5) .0699(2) .2475(4) .056(4) O2 .0816(5) .2931(2) .4840(4) .049(4) O3 .1637(4) .2473(2) .2122(4) .047(3) C1 .2202(6) .1055(3) .3444(6) .039(5) C2 .2224(6) .0749(3) .5053(6) .036(4) C3 .2693(7) -.0054(3) .5817(7) .047(5) C4 .2518(8) -.0152(4) .7314(8) .056(6) C5 .1899(8) .0505(4) .7986(7) .055(6) C6 .1411(7) .1311(3) .7207(6) .046(5) C7 .1610(6) .1419(3) .5734(6) .036(4) C8 .1224(6) .2200(3) .4645(6) .036(5) C9 -.0246(7) .2673(3) .0738(6) .045(5) C10 -.1197(7) .1907(4) -.0201(6) .048(5) C11 -.2025(10) .1305(4) -.1008(8) .066(7) H3 .319(6) -.053(3) .535(5) .063(9) H4 .282(7) -.063(4) .787(6) .087(9) H5 .162(6) .036(4) .901(6) .086(9) H6 .070(6) .184(3) .769(5) .072(9) H91 .012(6) .304(4) -.009(6) .085(9) H92 -.124(5) .288(3) .119(5) .044(8) H11 -.249(7) .087(4) -.160(6) .114(9) 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 N C8 114.0(4) yes C1 N O3 120.4(4) yes C8 N O3 121.2(4) yes C9 O3 N 110.2(4) yes C10 C9 O3 112.5(4) yes C9 C10 C11 177.3(6) yes N C1 O1 125.1(5) no C2 C1 O1 131.2(5) no C2 C1 N 103.7(4) no C1 C2 C3 129.7(5) no C1 C2 C7 108.9(4) no C3 C2 C7 121.4(5) no C2 C3 C4 116.4(5) no C3 C4 C5 122.5(6) no C4 C5 C6 121.0(6) no C5 C6 C7 116.9(5) no C2 C7 C6 121.8(4) no C2 C7 C8 109.1(4) no C6 C7 C8 129.1(4) no C7 C8 O2 130.8(5) no C7 C8 N 103.7(4) no N C8 O2 125.5(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N C1 1.397(6) yes N C8 1.403(7) yes N O3 1.383(6) yes O1 C1 1.204(7) yes O2 C8 1.198(6) yes O3 C9 1.475(5) yes C9 C10 1.440(7) yes C10 C11 1.171(8) yes C1 C2 1.490(8) yes C2 C3 1.373(7) no C2 C7 1.379(7) no C3 C4 1.398(10) no C4 C5 1.361(10) no C5 C6 1.383(8) no C6 C7 1.388(8) no C7 C8 1.481(7) no C3 H3 1.00(5) no C4 H4 .85(5) no C5 H5 1.05(6) no C6 H6 1.16(5) no C9 H91 1.06(6) no C9 H92 1.07(5) no C11 H11 .83(6) no 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 O3 N C8 O2 14.5(7) yes O3 N C1 O1 -16.3(8) yes C1 N O3 C9 114.1(5) yes C8 N O3 C9 -90.8(5) yes N O3 C9 C10 -60.5(5) yes C1 N C8 O2 171.5(5) no C1 N C8 C7 -8.6(5) no O3 N C8 C7 -165.2(4) no O3 N C1 C2 164.3(4) no C8 N C1 O1 -173.0(5) no C8 N C1 C2 7.5(5) no O1 C1 C2 C3 -4.4(10) no N C1 C2 C3 175.1(5) no O1 C1 C2 C7 177.5(6) no N C1 C2 C7 -3.1(5) no C1 C2 C7 C8 -2.0(6) no C1 C2 C7 C6 177.4(5) no C1 C2 C3 C4 -178.1(5) no C3 C2 C7 C8 179.7(5) no C3 C2 C7 C6 -1.0(8) no C7 C2 C3 C4 -0.1(8) no C2 C3 C4 C5 0.6(9) no C3 C4 C5 C6 -0.1(10) no C4 C5 C6 C7 -1.0(9) no C5 C6 C7 C2 1.5(8) no C5 C6 C7 C8 -179.3(5) no C2 C7 C8 O2 -173.5(5) no C2 C7 C8 N 6.2(5) no C6 C7 C8 O2 7.2(9) no C6 C7 C8 N -173.1(5) no _journal_paper_doi 10.1107/S0108270194012941