data_2003696 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1454 _journal_page_last 1457 _publ_section_title ; 2,2'-Oxybispyridine and 2,2'-Selenobispyridine ; _journal_volume C51 _journal_page_first 1438 _journal_page_last 1440 _publ_section_title ; 1,3,4,10b-Tetrahydro-4-phenylpyrido[2,1-a]isoindole-2,6-dione ; _chemical_formula_moiety 'C18 H15 N O2' _chemical_formula_sum 'C18 H15 N O2' _chemical_formula_weight 277.33 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.531(2) _cell_length_b 9.406(1) _cell_length_c 9.759(2) _cell_angle_alpha 75.92(1) _cell_angle_beta 78.44(2) _cell_angle_gamma 68.71(1) _cell_volume 702.3(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 46.5 _cell_measurement_theta_max 49.7 _exptl_absorpt_coefficient_mu 0.65 _cell_measurement_temperature 293 _exptl_crystal_description multifacetted _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC6R' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.93 _diffrn_reflns_number 2509 _reflns_number_total 2079 _reflns_number_observed 1714 _reflns_observed_criterion refl_observed_if_Inet_>_3_sigma(Inet) _diffrn_reflns_av_R_equivalents .031 _diffrn_reflns_theta_max 60.0 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _reflns_limit_h_min -8 _reflns_limit_h_max 9 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min -10 _reflns_limit_l_max 10 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 10 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .047 _refine_ls_wR_factor_obs .069 _refine_ls_wR_factor_all .072 _refine_ls_goodness_of_fit_obs 1.789 _refine_ls_goodness_of_fit_all 1.674 _refine_ls_number_reflns 1714 _refine_ls_number_parameters 235 _refine_ls_hydrogen_treatment refxyz _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + 0.0009F^2^]' _refine_ls_shift/esd_max .031 _refine_diff_density_max .18 _refine_diff_density_min -.28 _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 ? IntTabIV_Tables_2.2B_and_2.3.1 .017 .009 H ? IntTabIV_Tables_2.2B_and_2.3.1 0 0 O ? IntTabIV_Tables_2.2B_and_2.3.1 .047 .032 N ? IntTabIV_Tables_2.2B_and_2.3.1 .029 .018 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; ; MSC/AFC Diffractometer Control Software ; ;Xtal3.0 DIFDAT, ABSORB, SORTRF, ADDREF (Hall & Stewart, 1990) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 .7576(2) .3675(2) .8653(2) .060(2) O2 .2570(2) .9943(2) .6244(2) .078(2) N .6367(2) .6084(2) .7334(2) .040(1) C1 .7346(3) .4565(2) .7505(2) .042(2) C2 .8027(2) .4233(2) .6053(2) .043(2) C3 .9092(3) .2868(3) .5618(3) .056(2) C4 .9530(3) .2891(3) .4164(3) .064(3) C5 .8929(3) .4248(4) .3187(3) .064(3) C6 .7882(3) .5617(3) .3624(3) .056(2) C7 .7436(2) .5590(2) .5073(2) .043(2) C8 .6359(3) .6889(2) .5847(2) .041(2) C9 .4535(3) .7639(3) .5498(2) .050(2) C10 .3468(3) .8615(3) .6582(3) .050(2) C11 .3584(3) .7809(3) .8120(2) .051(2) C12 .5396(3) .6931(2) .8479(2) .043(2) C13 .6337(3) .7931(2) .8735(2) .043(2) C14 .5904(3) .9509(3) .8214(3) .056(2) C15 .6879(4) 1.0340(3) .8389(3) .067(3) C16 .8260(4) .9624(4) .9099(3) .068(3) C17 .8679(3) .8063(4) .9679(3) .069(3) C18 .7720(3) .7213(3) .9494(3) .055(2) H3 .952(3) .189(3) .634(3) .07000 H4 1.021(4) .194(3) .388(3) .08000 H5 .933(4) .431(3) .211(3) .08000 H6 .746(3) .651(3) .296(3) .07000 H8 .689(3) .766(3) .573(2) .05000 H9A .451(3) .829(3) .453(3) .06000 H9B .410(3) .672(3) .557(2) .06000 H11A .290(3) .709(3) .831(2) .06000 H11B .296(3) .847(3) .880(3) .06000 H12 .539(3) .616(3) .935(2) .05000 H14 .489(4) 1.009(3) .772(3) .07000 H15 .656(3) 1.146(4) .804(3) .08000 H16 .895(3) 1.028(3) .919(3) .08000 H17 .966(4) .752(3) 1.022(3) .08000 H18 .787(3) .611(3) .987(3) .07000 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 .068(1) -.0072(8) -.0163(8) .0437(9) .0006(8) .056(1) O2 .067(1) .0075(9) -.023(1) .055(1) -.0078(9) .090(1) N .0450(9) -.0096(8) -.0068(7) .0343(9) -.0049(7) .0380(9) C1 .040(1) -.0110(9) -.0138(9) .037(1) -.0040(9) .049(1) C2 .034(1) -.0112(9) -.0078(9) .042(1) -.014(1) .055(1) C3 .041(1) -.011(1) -.010(1) .052(1) -.025(1) .077(2) C4 .040(1) -.017(1) .004(1) .072(2) -.046(2) .091(2) C5 .052(1) -.028(1) .006(1) .088(2) -.034(1) .061(2) C6 .051(1) -.023(1) .001(1) .069(2) -.016(1) .050(1) C7 .036(1) -.0159(9) -.0047(9) .050(1) -.0135(9) .047(1) C8 .043(1) -.0148(9) -.0056(8) .040(1) -.0042(8) .040(1) C9 .047(1) -.009(1) -.012(1) .052(1) -.005(1) .046(1) C10 .038(1) -.009(1) -.013(1) .046(1) -.009(1) .065(1) C11 .042(1) -.016(1) .004(1) .055(1) -.017(1) .055(1) C12 .046(1) -.012(1) -.0020(9) .040(1) -.0061(9) .038(1) C13 .047(1) -.014(1) -.0002(8) .046(1) -.0119(9) .034(1) C14 .066(2) -.023(1) -.015(1) .052(1) -.009(1) .056(1) C15 .086(2) -.035(2) -.014(1) .062(2) -.016(1) .067(2) C16 .070(2) -.036(2) -.003(1) .087(2) -.034(1) .065(2) C17 .051(1) -.017(1) -.013(1) .098(2) -.036(2) .064(2) C18 .052(1) -.010(1) -.009(1) .058(1) -.017(1) .053(1)