data_2000415 _journal_name_full 'Acta Cryst.' _journal_year 1992 _journal_volume C48 _journal_page_first 2271 _journal_page_last 2273 _publ_section_title ; Structure of Eltoprazine ; loop_ _publ_author_name 'Verdonk, Marcel L.' 'Kanters, Jan A.' 'Kroon, Jan' _chemical_name_systematic ; 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine hydrochloride ; _chemical_formula_moiety 'C12 H17 N2 O2 1+,(Cl 1-)1' _chemical_formula_sum 'C12 H17 N2 O2 Cl1' _chemical_formula_weight 256.73 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z _cell_length_a 7.3150(10) _cell_length_b 7.941(2) _cell_length_c 21.393(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1242.7(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.67 _cell_measurement_theta_max 18.01 _cell_measurement_temperature 295 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_meas ? _exptl_crystal_F_000 544 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'X-ray tube' _diffrn_measurement_device 'Enraf Nonius CAD4' _diffrn_measurement_method 'Background-peak-background from \w/2\q scan' _diffrn_reflns_number 2998 _diffrn_reflns_av_R_equivalents 0.120 _diffrn_reflns_av_sigmaI/netI 0.0482 _diffrn_reflns_theta_min 0.10 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 1.2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 3 1 2 1 1 2 2 _reflns_number_total 2639 _reflns_number_observed 850 _reflns_observed_criterion I>2.5\s(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_obs 0.069 _refine_ls_wR_factor_obs 0.063 _refine_ls_goodness_of_fit_obs 1.41 _refine_ls_number_reflns 850 _refine_ls_number_parameters 171 _refine_ls_number_restraints 0 _refine_ls_number_constraints 51 _refine_ls_hydrogen_treatment ; No hydrogen parameters were refined except for an overall displacement parameter ; _refine_ls_weighting_scheme '1/[\s^2^(F)+0.0004F^2^]' _refine_ls_shift/esd_max 0.091 _refine_ls_shift/esd_mean 0.025 _refine_diff_density_max 0.48 _refine_diff_density_min -0.48 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H 0 0 International_Tables_Vol_IV_Table_2.3.1 O 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 N 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 N 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 Cl 0.132 0.159 International_Tables_Vol_IV_Table_2.3.1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type O1 0.1400(10) 0.4225(8) 0.0017(3) 0.047(3) Uani O2 0.4210(10) 0.4142(7) 0.0945(3) 0.035(2) Uani N1 0.4980(10) 0.6923(9) 0.1637(3) 0.029(3) Uani N2 0.8300(10) 0.7830(10) 0.2272(4) 0.040(3) Uani C1 0.1760(10) 0.5580(10) 0.0392(4) 0.027(3) Uani C2 0.2750(10) 0.2890(10) 0.0058(5) 0.041(4) Uani C3 0.329(2) 0.2640(10) 0.0716(4) 0.037(4) Uani C4 0.3120(10) 0.5560(10) 0.0840(4) 0.029(3) Uani C5 0.3470(10) 0.7000(10) 0.1203(4) 0.029(3) Uani C6 0.2360(10) 0.8370(10) 0.1130(5) 0.040(4) Uani C7 0.0950(10) 0.8340(10) 0.0701(4) 0.037(4) Uani C8 0.0650(10) 0.7010(10) 0.0331(5) 0.036(4) Uani C9 0.502(2) 0.8310(10) 0.2085(4) 0.041(4) Uani C10 0.6470(10) 0.8050(10) 0.2568(4) 0.042(4) Uani C11 0.8240(10) 0.6420(10) 0.1808(5) 0.034(3) Uani C12 0.6780(10) 0.6770(10) 0.1325(4) 0.035(3) Uani Cl1 0.8903(4) 0.1561(3) 0.17850(10) 0.0490(10) Uani H1 0.867 0.898 0.2035 0.056(7) Uiso H2 0.930 0.755 0.2628 0.056(7) Uiso H3 0.217 0.174 -0.0123 0.056(7) Uiso H4 0.394 0.324 -0.0214 0.056(7) Uiso H5 0.421 0.158 0.0747 0.056(7) Uiso H6 0.209 0.240 0.0995 0.056(7) Uiso H7 0.258 0.948 0.1411 0.056(7) Uiso H8 0.007 0.942 0.0662 0.056(7) Uiso H9 -0.044 0.703 -0.0010 0.056(7) Uiso H10 0.530 0.947 0.1838 0.056(7) Uiso H11 0.371 0.840 0.2313 0.056(7) Uiso H12 0.615 0.694 0.2836 0.056(7) Uiso H13 0.651 0.913 0.2874 0.056(7) Uiso H14 0.955 0.630 0.1579 0.056(7) Uiso H15 0.792 0.525 0.2048 0.056(7) Uiso H16 0.673 0.575 0.0991 0.056(7) Uiso H17 0.709 0.793 0.1086 0.056(7) Uiso