data_fingolimod_DFT _diffrn_radiation_wavelength 0.413906 #Added by publCIF _diffrn_radiation_type symchrotron #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _cell_volume 2106.93 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 343.94 #Added by publCIF _chemical_formula_iupac 'C19 H34 Cl N O2' #Added by publCIF _audit_update_record ; 2015-01-03 # Formatted by publCIF ; _publcif_datablock.id '{cc54dea6-29f2-4bbf-80f2-975c9d26e352}' # 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 2013-07-28 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M P21/n _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 7.1389 _cell_length_b 5.9574 _cell_length_c 49.5492 _cell_angle_alpha 90.0000 _cell_angle_beta 91.0769 _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 0.88839 0.18268 0.78468 0.05640 Uiso 1.00 C2 C 1.03560 0.36042 0.79347 0.05640 Uiso 1.00 C3 C 1.21770 0.25291 0.80440 0.05640 Uiso 1.00 H4 H 0.77121 0.26691 0.77416 0.07340 Uiso 1.00 H5 H 0.83272 0.10883 0.80307 0.07340 Uiso 1.00 H6 H 1.29184 0.37476 0.81639 0.07340 Uiso 1.00 H7 H 1.18156 0.10685 0.81674 0.07340 Uiso 1.00 O8 O 0.95913 0.00187 0.76915 0.05400 Uiso 1.00 H9 H 0.96381 0.05047 0.75039 0.07020 Uiso 1.00 O10 O 1.33125 0.19357 0.78247 0.05400 Uiso 1.00 H11 H 1.41121 0.06850 0.78799 0.07020 Uiso 1.00 N12 N 1.08997 0.50342 0.76938 0.05400 Uiso 1.00 H13 H 1.08563 0.41435 0.75151 0.07020 Uiso 1.00 H14 H 1.22496 0.56485 0.77209 0.07020 Uiso 1.00 H15 H 1.00597 0.64349 0.76740 0.07020 Uiso 1.00 C16 C 0.95347 0.52951 0.81348 0.04270 Uiso 1.00 C17 C 0.91939 0.44666 0.84229 0.04270 Uiso 1.00 H18 H 0.82155 0.59531 0.80503 0.05550 Uiso 1.00 H19 H 1.05084 0.67175 0.81476 0.05550 Uiso 1.00 H20 H 1.04824 0.37630 0.85118 0.05550 Uiso 1.00 H21 H 0.81480 0.31248 0.84247 0.05550 Uiso 1.00 C22 C 0.85505 0.64206 0.85923 0.07850 Uiso 1.00 C23 C 0.98543 0.77689 0.87313 0.07850 Uiso 1.00 C24 C 0.92751 0.95931 0.88838 0.07850 Uiso 1.00 C25 C 0.73720 1.01420 0.89047 0.07850 Uiso 1.00 C26 C 0.60800 0.88483 0.87564 0.07850 Uiso 1.00 C27 C 0.66608 0.70230 0.86020 0.07850 Uiso 1.00 H28 H 1.13363 0.73637 0.87220 0.10210 Uiso 1.00 H29 H 1.03082 1.05924 0.89942 0.10210 Uiso 1.00 H30 H 0.45980 0.92449 0.87609 0.10210 Uiso 1.00 H31 H 0.56367 0.60666 0.84848 0.10210 Uiso 1.00 C32 C 0.68219 1.20132 0.90947 0.08670 Uiso 1.00 C33 C 0.48063 1.28780 0.90749 0.08670 Uiso 1.00 C34 C 0.43167 1.43275 0.93186 0.08670 Uiso 1.00 C35 C 0.24251 1.55349 0.92896 0.08670 Uiso 1.00 C36 C 0.15294 1.59966 0.95620 0.08670 Uiso 1.00 C37 C -0.02061 1.75068 0.95506 0.08670 Uiso 1.00 C38 C -0.12395 1.75256 0.98184 0.08670 Uiso 1.00 C39 C -0.29251 1.91005 0.98245 0.08670 Uiso 1.00 H40 H 0.70958 1.14315 0.93023 0.11270 Uiso 1.00 H41 H 0.77715 1.34374 0.90657 0.11270 Uiso 1.00 H42 H 0.38103 1.14764 0.90627 0.11270 Uiso 1.00 H43 H 0.46236 1.38427 0.88878 0.11270 Uiso 1.00 H44 H 0.54271 1.55709 0.93554 0.11270 Uiso 1.00 H45 H 0.43109 1.32556 0.94993 0.11270 Uiso 1.00 H46 H 0.14561 1.45078 0.91669 0.11270 Uiso 1.00 H47 H 0.25998 1.71078 0.91778 0.11270 Uiso 1.00 H48 H 0.25765 1.67300 0.97017 0.11270 Uiso 1.00 H49 H 0.11463 1.43760 0.96508 0.11270 Uiso 1.00 H50 H -0.11667 1.69549 0.93882 0.11270 Uiso 1.00 H51 H 0.02080 1.92263 0.94981 0.11270 Uiso 1.00 H52 H -0.02442 1.79877 0.99805 0.11270 Uiso 1.00 H53 H -0.16997 1.58133 0.98638 0.11270 Uiso 1.00 H54 H -0.35957 1.90484 1.00210 0.11270 Uiso 1.00 H55 H -0.39829 1.86366 0.96714 0.11270 Uiso 1.00 H56 H -0.25211 2.08459 0.97863 0.11270 Uiso 1.00 Cl57 Cl 1.00389 0.22535 0.71240 0.08250 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 H2 1.099 . S C1 H3 1.093 . S C1 O4 1.422 1_655 S C1 C57 1.549 1_656 S O4 C1 1.422 1_455 S O4 H5 0.975 . S N6 H32 1.032 2_646 S N6 H33 1.037 2_656 S N6 H34 1.031 2_656 S N6 C57 1.523 1_656 S C7 C8 1.534 . S C7 H28 1.096 2_656 S C7 H29 1.097 2_656 S C7 C57 1.537 1_656 S C8 C9 1.512 . S C8 H30 1.096 2_656 S C8 H31 1.094 2_646 S C9 C13 1.398 . S C9 C27 1.401 . S C10 C11 1.403 . S C10 H15 1.087 . S C10 C27 1.391 . S C11 C12 1.400 . S C11 C18 1.516 . S C12 C13 1.397 . S C12 H16 1.085 . S C13 H17 1.086 . S H14 C27 1.087 . S C18 C19 1.530 . S C18 H50 1.099 2_656 S C18 H51 1.097 2_656 S C19 C20 1.530 . S C19 H35 1.098 2_556 S C19 H36 1.096 2_556 S C20 C21 1.534 . S C20 H37 1.098 2_666 S C20 H38 1.100 2_556 S C21 C22 1.529 . S C21 H39 1.098 2_556 S C21 H40 1.097 2_566 S C22 C23 1.531 . S C22 H41 1.100 2_566 S C22 H42 1.098 2_556 S C23 C24 1.530 . S C23 H43 1.098 2_566 S C23 H44 1.099 2_566 S C24 C25 1.527 . S C24 H45 1.097 2_566 S C24 H46 1.096 2_566 S C25 H47 1.094 2_566 S C25 H48 1.096 2_566 S C25 H49 1.096 2_566 S H28 C7 1.096 2_646 S H29 C7 1.097 2_646 S H30 C8 1.096 2_646 S H31 C8 1.094 2_656 S H32 N6 1.032 2_656 S H33 N6 1.037 2_646 S H34 N6 1.031 2_646 S H35 C19 1.098 2_546 S H36 C19 1.096 2_546 S H37 C20 1.098 2_636 S H38 C20 1.100 2_546 S H39 C21 1.098 2_546 S H40 C21 1.097 2_536 S H41 C22 1.100 2_536 S H42 C22 1.098 2_546 S H43 C23 1.098 2_536 S H44 C23 1.099 2_536 S H45 C24 1.097 2_536 S H46 C24 1.096 2_536 S H47 C25 1.094 2_536 S H48 C25 1.096 2_536 S H49 C25 1.096 2_536 S H50 C18 1.099 2_646 S H51 C18 1.097 2_646 S C52 H53 1.099 . S C52 H54 1.097 . S C52 O55 1.412 . S C52 C57 1.538 . S O55 H56 0.975 . S C57 C7 1.537 1_454 S C57 C1 1.549 1_454 S C57 N6 1.523 1_454 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 "{cc54dea6-29f2-4bbf-80f2-975c9d26e352}" "_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 '{cc54dea6-29f2-4bbf-80f2-975c9d26e352}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?