#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006417.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006417 loop_ _publ_author_name 'McNab, H.' 'Parsons, S.' 'Shannon, D. A.' _publ_section_title ; 2,3-Dihydro-3-phenyl-1H-isoindol-1-one at 220K ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1098 _journal_page_last 1099 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C14 H11 N O' _chemical_formula_weight 209.24 _chemical_melting_point '222-225 (lit. 218-220\%C)' _chemical_name_systematic ; 2,3-Dihydro-3-phenyl-1H-isoindol-1-one ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 104.835(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 16.3820(8) _cell_length_b 6.1648(6) _cell_length_c 21.6676(12) _cell_measurement_reflns_used 40 _cell_measurement_temperature 220(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 20 _cell_volume 2115.3(3) _computing_cell_refinement DIF4 _computing_data_collection 'DIF4 (Stoe & Cie, 1990a)' _computing_data_reduction 'REDU4 (Stoe & Cie, 1990b)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXTL (Sheldrick, 1994)' _diffrn_ambient_temperature 220(2) _diffrn_measurement_device ; Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems variable temperature device (Cosier & Glazer, 1986) ; _diffrn_measurement_method \w-\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_sigmaI/netI 0.0325 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 3393 _diffrn_reflns_theta_max 60.05 _diffrn_reflns_theta_min 4.22 _diffrn_standards_decay_% 5 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.659 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_description 'lath developed in (101)' _exptl_crystal_F_000 880 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.135 _refine_diff_density_min -0.132 _refine_ls_extinction_coef 0.0012(2) _refine_ls_extinction_method SHELXTL _refine_ls_goodness_of_fit_all 1.048 _refine_ls_goodness_of_fit_obs 1.129 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 146 _refine_ls_number_reflns 1533 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.059 _refine_ls_restrained_S_obs 1.129 _refine_ls_R_factor_all 0.0454 _refine_ls_R_factor_obs 0.0348 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0580P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0944 _refine_ls_wR_factor_obs 0.0893 _reflns_number_observed 1238 _reflns_number_total 1535 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file mu1321.cif _[local]_cod_data_source_block mellot _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2006417 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0260(9) 0.0296(10) 0.0290(9) 0.0007(7) 0.0029(7) -0.0009(8) O1 0.0329(7) 0.0319(7) 0.0435(7) 0.0036(5) 0.0109(5) 0.0076(6) N2 0.0255(7) 0.0340(8) 0.0362(8) 0.0039(6) 0.0111(6) 0.0061(6) C3 0.0297(9) 0.0268(9) 0.0329(9) -0.0001(7) 0.0081(7) 0.0015(7) C3a 0.0239(8) 0.0308(10) 0.0285(9) -0.0024(7) 0.0024(7) -0.0036(7) C4 0.0322(9) 0.0371(11) 0.0372(10) -0.0064(8) 0.0069(8) 0.0001(8) C5 0.0288(9) 0.0545(12) 0.0414(10) -0.0100(9) 0.0105(8) -0.0023(9) C6 0.0242(9) 0.0556(13) 0.0411(11) 0.0007(9) 0.0078(8) -0.0085(9) C7 0.0280(9) 0.0380(10) 0.0342(10) 0.0043(8) 0.0041(8) -0.0022(8) C7a 0.0240(9) 0.0309(10) 0.0270(8) -0.0015(7) 0.0015(7) -0.0032(7) C31 0.0248(9) 0.0306(9) 0.0340(9) 0.0045(7) 0.0106(7) 0.0008(7) C32 0.0315(9) 0.0365(11) 0.0422(10) 0.0014(8) 0.0077(8) 0.0025(8) C33 0.0337(10) 0.0545(13) 0.0450(11) 0.0010(9) 0.0013(9) -0.0040(10) C34 0.0407(11) 0.0627(14) 0.0374(11) 0.0164(10) 0.0028(9) 0.0061(10) C35 0.0526(12) 0.0439(12) 0.0432(11) 0.0122(10) 0.0130(10) 0.0141(9) C36 0.0384(10) 0.0341(11) 0.0430(10) 0.0031(8) 0.0114(9) 0.0042(8) 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol C1 0.35552(10) 0.2847(3) 0.46899(7) 0.0290(4) Uani d . 1 C O1 0.35269(7) 0.1113(2) 0.49716(5) 0.0359(3) Uani d . 1 O N2 0.29736(8) 0.4438(2) 0.46006(6) 0.0313(4) Uani d . 1 N H2 0.25266(8) 0.4370(2) 0.47467(6) 0.038 Uiso calc R 1 H C3 0.31577(10) 0.6282(3) 0.42386(8) 0.0298(4) Uani d . 1 C H3 0.32410(10) 0.7594(3) 0.45110(8) 0.036 Uiso calc R 1 H C3a 0.39931(10) 0.5608(3) 0.41206(7) 0.0285(4) Uani d . 1 C C4 0.45144(11) 0.6713(3) 0.38160(8) 0.0359(4) Uani d . 1 C H4 0.43663(11) 0.8090(3) 0.36358(8) 0.043 Uiso calc R 1 H C5 0.52615(11) 0.5719(3) 0.37859(9) 0.0413(5) Uani d . 1 C H5 0.56243(11) 0.6435(3) 0.35796(9) 0.050 Uiso calc R 1 H C6 0.54866(10) 0.3693(3) 0.40532(8) 0.0404(5) Uani d . 1 C H6 0.59991(10) 0.3062(3) 0.40269(8) 0.048 Uiso calc R 1 H C7 0.49680(10) 0.2590(3) 0.43572(8) 0.0341(4) Uani d . 1 C H7 0.51170(10) 0.1214(3) 0.45380(8) 0.041 Uiso calc R 1 H C7a 0.42186(10) 0.3584(3) 0.43865(7) 0.0282(4) Uani d . 1 C C31 0.24730(10) 0.6710(3) 0.36326(8) 0.0292(4) Uani d . 1 C C32 0.19021(10) 0.5123(3) 0.33473(8) 0.0370(5) Uani d . 1 C H32 0.19287(10) 0.3743(3) 0.35355(8) 0.044 Uiso calc R 1 H C33 0.12931(12) 0.5549(3) 0.27881(9) 0.0460(5) Uani d . 1 C H33 0.09034(12) 0.4465(3) 0.26032(9) 0.055 Uiso calc R 1 H C34 0.12543(12) 0.7556(3) 0.25002(9) 0.0483(5) Uani d . 1 C H34 0.08420(12) 0.7842(3) 0.21191(9) 0.058 Uiso calc R 1 H C35 0.18262(12) 0.9139(3) 0.27768(9) 0.0464(5) Uani d . 1 C H35 0.18085(12) 1.0503(3) 0.25800(9) 0.056 Uiso calc R 1 H C36 0.24232(11) 0.8732(3) 0.33398(8) 0.0383(5) Uani d . 1 C H36 0.28019(11) 0.9833(3) 0.35287(8) 0.046 Uiso calc R 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 C1 N2 125.8(2) y O1 C1 C7a 127.56(15) y N2 C1 C7a 106.60(14) y C1 N2 C3 114.19(13) y N2 C3 C3a 101.40(12) y N2 C3 C31 113.16(13) y C3a C3 C31 113.71(13) y C7a C3a C4 120.7(2) y C7a C3a C3 109.50(14) y C4 C3a C3 129.8(2) y C3a C4 C5 117.7(2) y C4 C5 C6 121.5(2) y C7 C6 C5 120.9(2) y C6 C7 C7a 117.6(2) y C3a C7a C7 121.6(2) y C3a C7a C1 108.30(14) y C7 C7a C1 130.1(2) y C32 C31 C36 118.4(2) ? C32 C31 C3 121.94(15) ? C36 C31 C3 119.67(15) ? C33 C32 C31 120.7(2) ? C34 C33 C32 120.4(2) ? C35 C34 C33 119.4(2) ? C36 C35 C34 120.3(2) ? C35 C36 C31 120.9(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 O1 1.238(2) y C1 N2 1.346(2) y C1 C7a 1.479(2) y N2 C3 1.456(2) y C3 C3a 1.513(2) y C3 C31 1.516(2) y C3a C7a 1.384(2) y C3a C4 1.385(2) y C4 C5 1.385(2) y C5 C6 1.386(3) y C6 C7 1.380(2) y C7 C7a 1.388(2) y C31 C32 1.385(2) ? C31 C36 1.391(2) ? C32 C33 1.383(2) ? C33 C34 1.380(3) ? C34 C35 1.379(3) ? C35 C36 1.377(3) ?