#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003698.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003698 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1341 _journal_page_last 1345 _publ_section_title ; Conformation at the Amide N atom of 1-Carboxamide Indole Derivatives ; _chemical_formula_sum 'C17 H16 N2 O2' _chemical_formula_analytical 'C17 H16 N2 O2' _chemical_formula_weight 280.33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P-1' _cell_length_a 11.311(8) _cell_length_b 10.220(7) _cell_length_c 6.586(1) _cell_angle_alpha 79.59(2) _cell_angle_beta 79.20(4) _cell_angle_gamma 78.86(3) _cell_volume 725.5(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_radiation 'MoK\a~1~' _cell_measurement_wavelength 0.70930 _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 27 _cell_measurement_theta_min 11 _cell_measurement_theta_max 18 _exptl_absorpt_coefficient_mu 0.0854 _cell_measurement_temperature 293(2) _exptl_crystal_description ; small prisms ; _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.55 _exptl_crystal_size_min 0.48 _exptl_crystal_colour 'colourless' _chemical_compound_source ; chemical synthesis ; _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method '\q/2\q scan' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2566 _reflns_number_total 2566 _reflns_number_observed 1329 _reflns_observed_criterion 'I>2\s(I)' _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 25.05 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number 1 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 'within statistical fluctuation' _refine_ls_structure_factor_coef 'Fsqd' _refine_ls_R_factor_obs 0.0374 _refine_ls_wR_factor_obs 0.0594 _refine_ls_wR_factor_all 0.0672 _refine_ls_goodness_of_fit_obs 0.994 _refine_ls_goodness_of_fit_all 0.767 _refine_ls_number_reflns 2566 _refine_ls_number_parameters 255 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F~o~^2^) + (0.0204P)^2^] where P =' _refine_ls_shift/esd_max 0.004 _refine_diff_density_max 0.132 _refine_diff_density_min -0.132 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef 0.008(1) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'O ' 'Oxygen ' 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 0.0106 0.0060 'N ' 'Nitrogen ' 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 0.0061 0.0033 'C ' 'Carbon ' 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 0.0033 0.0016 'H ' 'Hydrogen ' 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 0.0000 0.0000 ##; ## PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 -0.0289(1) 0.3419(2) -0.0159(2) 0.0610(7) O2 0.6327(1) 0.0242(1) 0.3081(2) 0.0577(6) N1 0.3954(2) 0.1294(2) 0.2935(3) 0.0474(7) N2 0.7019(1) 0.1422(2) 0.0015(2) 0.0462(7) C1 -0.0226(3) 0.4040(4) -0.2285(5) 0.0671(13) C2 0.0799(2) 0.2869(2) 0.0534(3) 0.0479(9) C3 0.0670(2) 0.2297(2) 0.2652(4) 0.0540(10) C4 0.1670(2) 0.1737(2) 0.3608(3) 0.0535(10) C5 0.2813(2) 0.1752(2) 0.2404(3) 0.0423(9) C6 0.2965(2) 0.2298(2) 0.0273(3) 0.0424(9) C7 0.1925(2) 0.2869(2) -0.0675(3) 0.0471(9) C8 0.4235(2) 0.2144(2) -0.0445(3) 0.0466(9) C9 0.4822(2) 0.1529(2) 0.1207(3) 0.0425(9) C10 0.6102(2) 0.1033(2) 0.1489(3) 0.0449(9) C11 0.6870(2) 0.2513(2) -0.1680(3) 0.0416(8) C12 0.7155(2) 0.2234(3) -0.3692(4) 0.0577(10) C13 0.7048(2) 0.3271(3) -0.5333(4) 0.0733(12) C14 0.6640(2) 0.4572(3) -0.4971(4) 0.0713(12) C15 0.6363(2) 0.4855(3) -0.2950(5) 0.0633(12) C16 0.6487(2) 0.3818(2) -0.1279(4) 0.0502(10) C17 0.8277(2) 0.0772(3) 0.0243(5) 0.0615(11) H1N 0.4110(18) 0.0842(21) 0.4153(30) 0.0690(71) H3 -0.0130(17) 0.2317(19) 0.3381(28) 0.0594(66) H4 0.1611(16) 0.1288(19) 0.5058(29) 0.0645(66) H7 0.2041(13) 0.3232(16) -0.2245(25) 0.0385(50) H8 0.4616(15) 0.2358(18) -0.1827(27) 0.0528(59) H11 -0.1084(21) 0.4432(23) -0.2403(32) 0.0888(82) H12 0.0160(21) 0.3359(24) -0.3166(36) 0.0917(97) H13 0.0309(18) 0.4719(20) -0.2631(31) 0.0697(78) H121 0.7424(17) 0.1319(20) -0.3950(29) 0.0649(72) H131 0.7275(19) 0.3046(23) -0.6814(37) 0.0949(88) H141 0.6539(19) 0.5336(24) -0.6035(35) 0.0999(86) H151 0.6070(18) 0.5765(22) -0.2692(30) 0.0761(80) H161 0.6319(18) 0.4021(21) 0.0151(31) 0.0744(76) H171 0.8772(25) 0.0840(29) -0.1066(45) 0.141(13) H172 0.8254(23) -0.0113(29) 0.0900(41) 0.128(11) H173 0.8570(27) 0.1216(32) 0.0987(48) 0.146(17) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.0446(9) 0.0044(9) -0.0160(8) 0.0711(11) -0.0082(8) 0.0641(11) O2 0.0549(10) 0.0144(8) -0.0127(7) 0.0630(10) -0.0077(8) 0.0474(9) N1 0.0483(12) 0.0060(9) -0.0071(9) 0.0501(12) -0.0057(9) 0.0381(11) N2 0.0394(10) 0.0087(9) -0.0084(9) 0.0451(11) -0.0050(8) 0.0480(11) C1 0.0539(19) -0.0040(17) -0.0202(15) 0.0776(22) -0.0018(17) 0.0678(19) C2 0.0442(14) -0.0029(11) -0.0127(12) 0.0439(14) -0.0082(11) 0.0562(15) C3 0.0424(14) -0.0030(12) 0.0012(12) 0.0548(15) -0.0049(12) 0.0578(16) C4 0.0543(15) 0.0027(12) -0.0014(12) 0.0552(15) -0.0068(12) 0.0436(14) C5 0.0421(13) 0.0018(10) -0.0068(11) 0.0372(13) -0.0069(10) 0.0446(13) C6 0.0439(13) 0.0017(10) -0.0077(10) 0.0384(13) -0.0103(10) 0.0438(13) C7 0.0472(14) 0.0036(11) -0.0113(11) 0.0492(14) -0.0110(11) 0.0437(14) C8 0.0471(14) 0.0055(11) -0.0058(11) 0.0513(14) -0.0123(11) 0.0379(13) C9 0.0404(13) 0.0033(10) -0.0051(10) 0.0420(13) -0.0064(10) 0.0406(13) C10 0.0513(14) 0.0016(10) -0.0105(11) 0.0409(13) -0.0097(11) 0.0417(13) C11 0.0361(12) 0.0034(10) -0.0084(10) 0.0425(14) -0.0079(10) 0.0439(13) C12 0.0652(17) -0.0055(13) -0.0100(13) 0.0554(17) -0.0027(14) 0.0490(15) C13 0.0675(18) 0.0058(17) -0.0079(13) 0.0955(24) -0.0044(16) 0.0466(17) C14 0.0589(16) 0.0321(18) -0.0152(14) 0.0784(22) -0.0165(15) 0.0645(19) C15 0.0559(16) 0.0085(15) -0.0182(14) 0.0398(16) -0.0085(13) 0.0901(22) C16 0.0506(14) -0.0034(12) -0.0116(12) 0.0452(15) -0.0076(11) 0.0544(15) C17 0.0410(15) 0.0087(17) -0.0144(15) 0.0564(19) -0.0010(13) 0.0788(22) _cod_database_code 2003698