#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000648.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_2000648 _journal_name_full 'Acta Cryst.' _journal_year 1992 _journal_volume C48 _journal_page_first 1727 _journal_page_last 1730 _publ_section_title ; Structure and Conformation of 1'-Phenylindan-2-spiro-4'-piperidin-1-one ; loop_ _publ_author_name 'Sandra Ianelli' 'Mario Nardelli' 'D. Belletti' "Brigitte Jamart-Gr\'egoire" 'Herv\'e Forconi' 'Paul Caub\`ere' _chemical_name_systematic ; 1-Indanone-2-spiro-4'-N-phenylpiperidine ; _chemical_formula_moiety ' C19 H19 N O ' _chemical_formula_sum ' C19 H19 N O ' _chemical_formula_structural ? _chemical_formula_analytical ' C19 H19 N O ' _chemical_formula_weight 277.36 _chemical_melting_point ? _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P b c a ' _symmetry_space_group_name_Hall ? _cell_length_a 29.018(3) _cell_length_b 8.5300(10) _cell_length_c 11.7620(10) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2911(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 15 _cell_measurement_theta_max 37 _cell_measurement_temperature 293(2) _exptl_crystal_description ; Thin prisms ; _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.77 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.266 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1184.0 _exptl_absorpt_coefficient_mu .569 _exptl_absorpt_correction_type 'not applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type 'X-ray Cu K-\a mean' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_source 'standard Cu anode' _diffrn_radiation_monochromator 'nickel filter' _diffrn_measurement_device 'Siemens--AED diffractometer' _diffrn_measurement_method '\q--2\q' _diffrn_reflns_number 3205 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_min 3 _diffrn_reflns_theta_max 70 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_reduction_process ; Standard. Lp correction. ; _diffrn_standards_number 1 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 13 2 3 _reflns_observed_criterion 'I>3\s(I)' _refine_ls_structure_factor_coef 'F' _refine_ls_matrix_type 'full' _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0395 _refine_ls_wR_factor_obs 0.0566 _refine_ls_goodness_of_fit_obs 0.8064 _refine_ls_number_reflns 1829 _refine_ls_number_parameters 266 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme 'w=1/[\s^2^(F~o~)+0.003883F~o~^2^]' _refine_ls_shift/esd_max 0.09 _refine_ls_shift/esd_mean ? _refine_diff_density_max 0.09 _refine_diff_density_min -0.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H Hydrogen .000 .000 'IT.4 Tab.2.2C ' 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 _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol O .42628(6) .3651(2) .99350(10) .0682(6) Uani . . O N .31783(5) .0629(2) .79970(10) .0430(5) Uani . . N C1 .41793(6) .4060(2) .8967(2) .0436(6) Uani . . C C2 .38472(6) .3223(2) .8159(2) .0401(5) Uani . . C C3 .38866(7) .4148(2) .7023(2) .0467(6) Uani . . C C4 .43274(7) .6737(2) .6578(2) .0501(7) Uani . . C C5 .46151(8) .7885(3) .7009(2) .0583(7) Uani . . C C6 .47866(8) .7807(3) .8107(2) .0572(7) Uani . . C C7 .46661(7) .6581(2) .8805(2) .0481(7) Uani . . C C8 .43686(6) .5446(2) .8388(2) .0381(6) Uani . . C C9 .41973(6) .5511(2) .7285(2) .0391(5) Uani . . C C10 .39885(7) .1499(2) .8030(2) .0455(6) Uani . . C C11 .36234(8) .0561(3) .7406(2) .0481(7) Uani . . C C12 .30227(7) .2264(2) .8024(2) .0458(6) Uani . . C C13 .33579(7) .3307(2) .8666(2) .0439(6) Uani . . C C14 .31252(6) -.0279(2) .8989(2) .0395(5) Uani . . C C15 .33727(7) -.1663(2) .9146(2) .0491(7) Uani . . C C16 .33050(8) -.2581(3) 1.0107(2) .0530(7) Uani . . C C17 .29947(8) -.2162(3) 1.0936(2) .0552(7) Uani . . C C18 .27443(8) -.0810(3) 1.0784(2) .0567(7) Uani . . C C19 .28044(7) .0121(3) .9832(2) .0505(6) Uani . . C H31 .3568(8) .459(3) .6777(19) .056(6) Uiso . C3 H H32 .4032(8) .351(3) .634(2) .061(6) Uiso . C3 H H4 .4208(8) .678(3) .572(2) .075(8) Uiso . C4 H H5 .4689(8) .878(3) .6515(19) .057(6) Uiso . C5 H H6 .4992(9) .860(3) .834(2) .073(8) Uiso . C6 H H7 .4770(8) .650(3) .951(2) .066(7) Uiso . C7 H H101 .4033(7) .108(3) .8850(19) .051(6) Uiso . C10 H H102 .4313(9) .146(3) .765(2) .063(7) Uiso . C10 H H111 .3689(8) -.056(3) .7315(18) .053(6) Uiso . C11 H H112 .3573(7) .104(3) .6665(19) .046(6) Uiso . C11 H H121 .3008(7) .256(3) .7192(18) .047(5) Uiso . C12 H H122 .2708(7) .226(3) .8383(17) .048(6) Uiso . C12 H H131 .3373(7) .299(2) .9454(18) .046(5) Uiso . C13 H H132 .3254(7) .439(3) .8570(18) .049(6) Uiso . C13 H H15 .3602(8) -.199(3) .861(2) .061(7) Uiso . C15 H H16 .3509(8) -.348(3) 1.022(2) .069(7) Uiso . C16 H H17 .2955(8) -.285(3) 1.1638(19) .059(6) Uiso . C17 H H18 .2522(10) -.047(3) 1.132(2) .081(8) Uiso . C18 H H19 .2613(7) .110(3) .9779(17) .054(6) Uiso . C19 H