data_1100989 _journal_name_full 'Journal of Molecular Structure' loop_ _publ_author_name 'Masao Hashimoto' 'Fukue Tajima' 'Kazuo Eda' 'Kimiaki Yamamura' 'Tadashi Okazaki' _chemical_name_common 'n-ethylurea' _chemical_melting_point 356.7 _chemical_formula_moiety 'C3 H8 N2 O' _chemical_formula_sum 'C3 H8 N2 O' _chemical_formula_weight 88.11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.315(7) _cell_length_b 7.046(6) _cell_length_c 9.099(8) _cell_angle_alpha 90.00 _cell_angle_beta 107.483(17) _cell_angle_gamma 90.00 _cell_volume 508.4(8) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used 712 _cell_measurement_theta_min 2.561 _cell_measurement_theta_max 23.283 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.151 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 192 _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1187 _exptl_absorpt_correction_T_max 0.9870 _exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)' _diffrn_ambient_temperature 297(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2691 _diffrn_reflns_av_R_equivalents 0.0640 _diffrn_reflns_av_sigmaI/netI 0.0774 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.13 _reflns_number_total 1043 _reflns_number_gt 490 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1043 _refine_ls_number_parameters 76 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1562 _refine_ls_R_factor_gt 0.0856 _refine_ls_wR_factor_ref 0.2321 _refine_ls_wR_factor_gt 0.2040 _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_restrained_S_all 0.942 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1304(6) 0.4741(6) 0.8484(5) 0.0914(13) Uani 1 1 d . . . C2 C 0.2156(6) 0.6526(6) 0.9051(6) 0.1167(17) Uani 1 1 d . . . H2A H 0.3183 0.6270 0.9855 0.175 Uiso 1 1 calc R . . H2B H 0.1435 0.7304 0.9449 0.175 Uiso 1 1 calc R . . H2C H 0.2410 0.7179 0.8222 0.175 Uiso 1 1 calc R . . C1U C 0.3281(4) 0.2084(4) 0.8732(3) 0.0630(10) Uani 1 1 d . . . H3 H 0.491(4) 0.023(5) 0.853(4) 0.063(10) Uiso 1 1 d . . . H2 H 0.421(5) 0.124(5) 0.728(6) 0.093(13) Uiso 1 1 d . . . H1 H 0.245(4) 0.355(4) 0.710(5) 0.068(9) Uiso 1 1 d . . . H1A H 0.105(6) 0.419(7) 0.928(6) 0.126(16) Uiso 1 1 d . . . H1B H 0.028(5) 0.532(6) 0.764(6) 0.123(15) Uiso 1 1 d . . . N1 N 0.2296(4) 0.3434(4) 0.7899(3) 0.0773(10) Uani 1 1 d . . . N2 N 0.4159(5) 0.1050(4) 0.8040(3) 0.0798(12) Uani 1 1 d . . . O1 O 0.3348(3) 0.1798(3) 1.0105(2) 0.0789(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.122(4) 0.089(3) 0.080(3) 0.004(2) 0.056(3) 0.015(2) C2 0.142(5) 0.088(3) 0.130(4) -0.008(2) 0.055(3) 0.003(3) C1U 0.100(3) 0.0627(15) 0.0345(14) -0.0061(13) 0.0335(15) -0.0066(16) N1 0.113(3) 0.0877(18) 0.0438(15) 0.0075(13) 0.0428(16) 0.0151(16) N2 0.135(3) 0.0804(18) 0.0362(13) 0.0066(13) 0.0450(17) 0.0207(19) O1 0.132(2) 0.0858(15) 0.0344(11) 0.0011(9) 0.0479(12) 0.0041(12)