data_fenofibrate_DFT _cell_formula_units_Z 8 #Added by publCIF _cell_volume 4239.838(14) #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 421.92 #Added by publCIF _chemical_formula_iupac '(C5 H14 N O) (C17 H14 Cl O4)' #Added by publCIF _audit_update_record ; 2015-04-26 # Formatted by publCIF ; _publcif_datablock.id '{b860dea3-5df2-406a-b293-bb00d7a5788a}' # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; ; section ; Experimental ; ; ; subsection ; Synthesis and crystallization ; ; ; subsection ; Refinement ; ; Crystal data, data collection and structure refinement details are summarized in Table 1. ; section ; Results and discussion ; ; ; # publcif _publ_body_element loop end _audit_creation_date 2014-10-18 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M Pbca _symmetry_Int_Tables_number 61 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z -x,-y,-z x+1/2,y,-z+1/2 x,-y+1/2,z+1/2 -x+1/2,y+1/2,z _cell_length_a 12.34103(2) _cell_length_b 28.56870(6) _cell_length_c 12.02562(2) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 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 C1 C 1.05213 0.42659 -0.14856 0.03650 Uiso 1.00 C2 C 1.09084 0.42019 -0.25727 0.03650 Uiso 1.00 C3 C 1.17543 0.44734 -0.29826 0.03650 Uiso 1.00 C4 C 1.22021 0.48138 -0.22966 0.03650 Uiso 1.00 C5 C 1.18134 0.49006 -0.12327 0.03650 Uiso 1.00 C6 C 1.09682 0.46244 -0.08324 0.03650 Uiso 1.00 H7 H 1.05549 0.39377 -0.31067 0.04750 Uiso 1.00 H8 H 1.20537 0.44182 -0.38182 0.04750 Uiso 1.00 H9 H 1.21550 0.51789 -0.07327 0.04750 Uiso 1.00 H10 H 1.06586 0.46942 -0.00078 0.04750 Uiso 1.00 Cl11 Cl 1.33306 0.51534 -0.28030 0.07310 Uiso 1.00 C12 C 0.96150 0.39587 -0.10968 0.05400 Uiso 1.00 O13 O 0.90680 0.37448 -0.17929 0.05400 Uiso 1.00 C14 C 0.93574 0.39149 0.01068 0.03650 Uiso 1.00 C15 C 0.82765 0.38220 0.04132 0.03650 Uiso 1.00 C16 C 0.79819 0.37751 0.15181 0.03650 Uiso 1.00 C17 C 0.87591 0.38122 0.23701 0.03650 Uiso 1.00 C18 C 0.98464 0.38869 0.20737 0.03650 Uiso 1.00 C19 C 1.01333 0.39403 0.09603 0.03650 Uiso 1.00 H20 H 0.76556 0.37821 -0.02163 0.04750 Uiso 1.00 H21 H 0.71435 0.37089 0.17327 0.04750 Uiso 1.00 H22 H 1.04720 0.39093 0.26985 0.04750 Uiso 1.00 H23 H 1.09845 0.39894 0.07692 0.04750 Uiso 1.00 O24 O 0.83713 0.37623 0.34154 0.04200 Uiso 1.00 C25 C 0.90365 0.38305 0.44035 0.04200 Uiso 1.00 C26 C 0.82593 0.37223 0.53656 0.04200 Uiso 1.00 C27 C 0.94196 0.43400 0.44857 0.04200 Uiso 1.00 C28 C 0.99789 0.34674 0.44702 0.04200 Uiso 1.00 O29 O 1.07513 0.35701 0.51004 0.04200 Uiso 1.00 O30 O 0.98573 0.30870 0.39325 0.04200 Uiso 1.00 H32 H 0.87290 0.45735 0.43556 0.05460 Uiso 1.00 H33 H 1.00427 0.44273 0.38774 0.05000 Uiso 1.00 N37 N 0.26607 0.76396 0.68690 0.04720 Uiso 1.00 C38 C 0.32508 0.80706 0.72581 0.04720 Uiso 1.00 C39 C 0.20039 0.77589 0.58532 0.04720 Uiso 1.00 C40 C 0.18891 0.74846 0.77610 0.04720 Uiso 1.00 C41 C 0.34405 0.72378 0.66394 0.04720 Uiso 1.00 C42 C 0.43500 0.73317 0.58113 0.04720 Uiso 1.00 O43 O 0.39894 0.73722 0.47020 0.04720 Uiso 1.00 H44 H 0.26389 0.83327 0.74528 0.06140 Uiso 1.00 H45 H 0.37510 0.82004 0.65783 0.06140 Uiso 1.00 H46 H 0.37212 0.79841 0.79985 0.06140 Uiso 1.00 H47 H 0.14199 0.80271 0.60898 0.06140 Uiso 1.00 H48 H 0.25544 0.78898 0.52225 0.06140 Uiso 1.00 H49 H 0.23548 0.74037 0.85053 0.06140 Uiso 1.00 H50 H 0.14352 0.71840 0.74525 0.06140 Uiso 1.00 H51 H 0.13374 0.77745 0.79244 0.06140 Uiso 1.00 H52 H 0.43712 0.76460 0.43690 0.06140 Uiso 1.00 H53 H 0.61960 0.28568 0.25620 0.06140 Uiso 1.00 H54 H 0.70637 0.30536 0.36395 0.06140 Uiso 1.00 H55 H 0.51916 0.23569 0.39423 0.06140 Uiso 1.00 H57 H 0.84100 0.25579 0.44184 0.06140 Uiso 1.00 H58 H 0.71108 0.66231 0.02685 0.06140 Uiso 1.00 H59 H 0.73863 0.60162 0.04019 0.06140 Uiso 1.00 H60 H 0.63040 0.62675 0.11554 0.06140 Uiso 1.00 H56 H 0.51011 0.29690 0.40928 0.06140 Uiso 1.00 H31 H 0.97534 0.44042 0.53114 0.06140 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 C2 1.404 . S C1 C6 1.404 . S C1 C12 1.497 . S C2 C3 1.391 . S C2 H7 1.083 . S C3 C4 1.390 . S C3 H8 1.082 . S C4 C5 1.389 . S C4 Cl11 1.803 . S C5 C6 1.394 . S C5 H9 1.082 . S C6 H10 1.081 . S C12 O13 1.237 . S C12 C14 1.487 . S C14 C15 1.409 . S C14 C19 1.406 . S C15 C16 1.384 . S C15 H20 1.083 . S C16 C17 1.408 . S C16 H21 1.083 . S C17 C18 1.405 . S C17 O24 1.353 . S C18 C19 1.393 . S C18 H22 1.079 . S C19 H23 1.084 . S O24 C25 1.457 . S C25 C26 1.534 . S C25 C27 1.534 . S C25 C28 1.561 . S C26 H58 1.094 2_665 S C26 H59 1.093 2_665 S C26 H60 1.092 2_665 S C27 H32 1.094 . S C27 H33 1.090 . S C27 H31 1.091 . S C28 O29 1.253 . S C28 O30 1.273 . S N37 C38 1.505 . S N37 C39 1.505 . S N37 C40 1.501 . S N37 C41 1.523 . S C38 H44 1.089 . S C38 H45 1.089 . S C38 H46 1.091 . S C39 H47 1.090 . S C39 H48 1.085 . S C39 H57 1.089 5_666 S C40 H49 1.089 . S C40 H50 1.090 . S C40 H51 1.090 . S C41 C42 1.524 . S C41 H53 1.094 5_666 S C41 H54 1.092 5_666 S C42 O43 1.411 . S C42 H55 1.095 5_666 S C42 H56 1.100 5_666 S O43 H52 0.997 . S H53 C41 1.094 5_666 S H54 C41 1.092 5_666 S H55 C42 1.095 5_666 S H57 C39 1.089 5_666 S H58 C26 1.094 2_664 S H59 C26 1.093 2_664 S H60 C26 1.092 2_664 S H56 C42 1.100 5_666 S _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item "{b860dea3-5df2-406a-b293-bb00d7a5788a}" "_publcif_info_datablock.publ_exptl" loop_ _publcif_info_cif.paper_type CB loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{b860dea3-5df2-406a-b293-bb00d7a5788a}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?