#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003400.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_2003400 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 744 _journal_page_last 747 _publ_section_title ; N,N-Dimethyl-1H-pyrrole-2-carboxamide ; _chemical_formula_moiety 'C7 H10 N2 O' _chemical_formula_sum 'C7 H10 N2 O' _chemical_formula_weight 138.17 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_length_a 15.620(2) _cell_length_b 6.887(2) _cell_length_c 13.616(2) _cell_angle_alpha 90 _cell_angle_beta 91.82(1) _cell_angle_gamma 90 _cell_volume 1463.9(5) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 19 _cell_measurement_theta_min 15 _cell_measurement_theta_max 18.5 _exptl_absorpt_coefficient_mu 0.0809 _cell_measurement_temperature 173(1) _exptl_crystal_description prism _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _chemical_compound_source ; Suitable crystals of the title compound were obtained from aqueous solution. ; _diffrn_measurement_device 'Rigaku AFC-5R diffractometer' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2375 _reflns_number_total 2135 _reflns_number_observed 890 _reflns_observed_criterion 'I > 3\s(I)' _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 30 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% insignificant _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0442 _refine_ls_wR_factor_obs 0.0353 _refine_ls_wR_factor_all 0.0461 _refine_ls_goodness_of_fit_obs 1.611 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 890 _refine_ls_number_parameters 126 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'w = 1/[\s^2^F~o~ + (0.005F~o~)^2^]' _refine_ls_shift/esd_max 0.0006 _refine_diff_density_max 0.18 _refine_diff_density_min -0.19 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C C ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 0.0033 0.0016 H H ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 0.000 0.000 N N ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 0.0061 0.0033 O O ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 0.0106 0.0060 _refine_ls_abs_structure_details ; ? ; _refine_ls_abs_structure_Flack ? ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) ; ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) ; ; TEXSAN PROCESS (Molecular Structure Corporation, 1989) ; ; by direct methods using SHELXS86 direct methods (Sheldrick, 1990) ; ; TEXSAN LS (Molecular Structure Corporation, 1989) ; ; TEXSAN FINISH (Molecular Structure Corporation, 1989) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) 1 0.0520(1) 0.3418(3) 0.0712(1) 0.0553(7) N(1) 1 0.0914(1) 0.4312(3) -0.1168(2) 0.0404(7) C(2) 1 0.1297(1) 0.2770(3) -0.0694(2) 0.0347(8) C(3) 1 0.1992(2) 0.2248(4) -0.1237(2) 0.0426(9) C(4) 1 0.2015(2) 0.3487(4) -0.2053(2) 0.048(1) C(5) 1 0.1337(2) 0.4750(4) -0.2000(2) 0.045(1) C(6) 1 0.0935(2) 0.2198(4) 0.0248(2) 0.0389(8) N(7) 1 0.1036(1) 0.0378(3) 0.0592(1) 0.0404(7) C(8) 1 0.1521(2) -0.1157(5) 0.0131(3) 0.058(1) C(9) 1 0.0686(2) -0.0088(4) 0.1550(2) 0.054(1) H(1) 1 0.044(2) 0.496(3) -0.096(2) 0.056(8) H(31) 1 0.238(1) 0.125(3) -0.106(2) 0.047(7) H(41) 1 0.241(2) 0.349(3) -0.258(2) 0.052(7) H(51) 1 0.112(1) 0.579(3) -0.245(2) 0.058(8) H(81) 1 0.146(1) -0.105(3) -0.060(2) 0.053(8) H(82) 1 0.216(2) -0.106(4) 0.030(2) 0.070(9) H(83) 1 0.127(2) -0.235(4) 0.034(2) 0.08(1) H(91) 0.59(8) 0.112 0.009 0.205 0.06(1) H(92) 0.59(8) 0.050 -0.141 0.155 0.07(2) H(93) 0.59(8) 0.021 0.073 0.167 0.06(1) H(94) 0.41(8) 0.010 -0.046 0.146 0.06(2) H(95) 0.41(8) 0.100 -0.114 0.184 0.13(2) H(96) 0.41(8) 0.073 0.101 0.197 0.16(2) 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 O(1) 0.062(1) 0.033(1) 0.0113(9) 0.058(1) -0.001(1) 0.047(1) N(1) 0.040(1) 0.007(1) 0.002(1) 0.037(1) -0.007(1) 0.045(1) C(2) 0.032(1) 0.004(1) -0.005(1) 0.034(1) -0.010(1) 0.038(1) C(3) 0.032(1) 0.010(1) -0.004(1) 0.049(2) -0.011(1) 0.047(2) C(4) 0.037(1) 0.000(2) 0.004(1) 0.063(2) -0.007(2) 0.043(2) C(5) 0.048(2) 0.000(2) -0.001(1) 0.042(2) -0.001(1) 0.044(2) C(6) 0.030(1) 0.010(1) -0.003(1) 0.045(2) -0.004(1) 0.042(1) N(7) 0.035(1) 0.007(1) -0.002(1) 0.039(1) -0.003(1) 0.047(1) C(8) 0.068(2) 0.010(2) 0.006(2) 0.040(2) -0.013(2) 0.066(2) C(9) 0.045(2) 0.005(2) 0.002(1) 0.059(2) 0.009(2) 0.059(2)