data_mupirocin_DFT _diffrn_radiation_wavelength 0.413685 #Added by publCIF _diffrn_radiation_type synchrotron #Added by publCIF _cell_formula_units_Z 2 #Added by publCIF _cell_volume 1366.954 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 500.628 #Added by publCIF _chemical_formula_iupac 'C26 H44 O9' #Added by publCIF _audit_update_record ; 2015-02-16 # Formatted by publCIF ; _publcif_datablock.id '{ead008e4-ddf3-40d9-b0f3-54c2ca7e11ff}' # 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 2014-11-02 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 12.5642 _cell_length_b 5.1036 _cell_length_c 21.7122 _cell_angle_alpha 90.0000 _cell_angle_beta 100.9353 _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 0.26103 0.23041 0.70618 0.80000 Uiso 1.00 C2 C 0.31876 0.39643 0.66430 0.80000 Uiso 1.00 O3 O 0.24558 0.47048 0.60729 0.80000 Uiso 1.00 C4 C 0.41707 0.25247 0.64726 0.80000 Uiso 1.00 C5 C 0.50566 0.43690 0.63409 0.80000 Uiso 1.00 C6 C 0.38216 0.05597 0.59490 0.80000 Uiso 1.00 C7 C 0.36846 0.11250 0.52741 0.80000 Uiso 1.00 O8 O 0.46356 -0.02237 0.55998 0.80000 Uiso 1.00 C9 C 0.29814 -0.06139 0.47948 0.23500 Uiso 1.00 C10 C 0.21449 0.06712 0.42751 0.23500 Uiso 1.00 C11 C 0.26057 0.28245 0.39134 0.23500 Uiso 1.00 O12 O 0.18181 0.35553 0.33773 0.23500 Uiso 1.00 C13 C 0.08640 0.46220 0.35400 0.23500 Uiso 1.00 C14 C 0.02915 0.24896 0.38585 0.23500 Uiso 1.00 C15 C 0.10672 0.15202 0.44540 0.23500 Uiso 1.00 O16 O -0.07025 0.34334 0.40027 0.23500 Uiso 1.00 O17 O 0.11311 0.36371 0.48899 0.23500 Uiso 1.00 C18 C 0.02318 0.60284 0.29586 0.06710 Uiso 1.00 C19 C -0.00400 0.44423 0.23628 0.06710 Uiso 1.00 C20 C -0.09542 0.24922 0.23129 0.06710 Uiso 1.00 C21 C 0.05203 0.48730 0.19007 0.06710 Uiso 1.00 C22 C 0.03706 0.33244 0.13194 0.06710 Uiso 1.00 O23 O -0.03046 0.15996 0.11672 0.06710 Uiso 1.00 O24 O 0.11020 0.39939 0.09626 0.06710 Uiso 1.00 C25 C 0.10749 0.23695 0.04156 0.03630 Uiso 1.00 C26 C 0.21117 0.27257 0.01652 0.03630 Uiso 1.00 C27 C 0.20746 0.09905 -0.04161 0.03630 Uiso 1.00 C28 C 0.31783 0.05828 -0.06017 0.03630 Uiso 1.00 C29 C 0.36279 0.30437 -0.08606 0.03630 Uiso 1.00 C30 C 0.46958 0.25843 -0.10835 0.03630 Uiso 1.00 C31 C 0.50416 0.49789 -0.14179 0.03630 Uiso 1.00 C32 C 0.60641 0.45259 -0.16860 0.03630 Uiso 1.00 C33 C 0.63094 0.67920 -0.20795 0.03630 Uiso 1.00 O34 O 0.56630 0.84857 -0.23038 0.03630 Uiso 1.00 O35 O 0.73301 0.67382 -0.21777 0.03630 Uiso 1.00 H36 H 0.19902 0.34354 0.72344 0.80000 Uiso 1.00 H37 H 0.31818 0.15929 0.74722 0.80000 Uiso 1.00 H38 H 0.22179 0.06189 0.68027 0.80000 Uiso 1.00 H39 H 0.34960 0.57538 0.68973 0.80000 Uiso 1.00 H40 H 0.19284 0.59883 0.61627 0.80000 Uiso 1.00 H41 H 0.45262 0.13725 0.68871 0.80000 Uiso 1.00 H42 H 0.57859 0.32328 0.63218 0.80000 Uiso 1.00 H43 H 0.52558 0.58049 0.67186 0.80000 Uiso 1.00 H44 H 0.48294 0.54586 0.59034 0.80000 Uiso 1.00 H45 H 0.33477 -0.10869 0.60681 0.80000 Uiso 1.00 H46 H 0.38528 0.30942 0.51275 0.80000 Uiso 1.00 H47 H 0.25793 -0.20888 0.50372 0.30580 Uiso 1.00 H48 H 0.35503 -0.16830 0.45637 0.30580 Uiso 1.00 H49 H 0.19022 -0.08761 0.39273 0.30580 Uiso 1.00 H50 H 0.33000 0.21038 0.37324 0.30580 Uiso 1.00 H51 H 0.28581 0.45429 0.42049 0.30580 Uiso 1.00 H52 H 0.10989 0.61369 0.38979 0.30580 Uiso 1.00 H53 H 0.00798 0.08371 0.35401 0.30580 Uiso 1.00 H54 H 0.06952 -0.01922 0.46370 0.30580 Uiso 1.00 H55 H -0.05215 0.44313 0.43892 0.30580 Uiso 1.00 H56 H 0.16741 0.34025 0.52711 0.30580 Uiso 1.00 H57 H 0.07317 0.77024 0.28765 0.04720 Uiso 1.00 H58 H -0.05084 0.67780 0.30885 0.04720 Uiso 1.00 H59 H -0.07093 0.05495 0.21816 0.04720 Uiso 1.00 H60 H -0.16312 0.30695 0.19419 0.04720 Uiso 1.00 H61 H -0.12525 0.23958 0.27519 0.04720 Uiso 1.00 H62 H 0.11460 0.63679 0.19580 0.04720 Uiso 1.00 H63 H 0.03673 0.28987 0.00672 0.04720 Uiso 1.00 H64 H 0.09770 0.03304 0.05491 0.04720 Uiso 1.00 H65 H 0.28060 0.21883 0.05309 0.04720 Uiso 1.00 H66 H 0.22141 0.47905 0.00521 0.04720 Uiso 1.00 H67 H 0.15102 0.18621 -0.08106 0.04720 Uiso 1.00 H68 H 0.17344 -0.09282 -0.03351 0.04720 Uiso 1.00 H69 H 0.31114 -0.09680 -0.09567 0.04720 Uiso 1.00 H70 H 0.37603 -0.01421 -0.01939 0.04720 Uiso 1.00 H71 H 0.37311 0.46149 -0.05099 0.04720 Uiso 1.00 H72 H 0.30221 0.37666 -0.12572 0.04720 Uiso 1.00 H73 H 0.46120 0.09056 -0.14044 0.04720 Uiso 1.00 H74 H 0.53371 0.20516 -0.06843 0.04720 Uiso 1.00 H75 H 0.51600 0.66676 -0.11001 0.04720 Uiso 1.00 H76 H 0.43819 0.55271 -0.18032 0.04720 Uiso 1.00 H77 H 0.59730 0.27762 -0.19860 0.04720 Uiso 1.00 H78 H 0.67769 0.41483 -0.13202 0.04720 Uiso 1.00 H79 H 0.74171 0.81949 -0.24527 0.04720 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 1.524 . S C1 H36 1.092 . S C1 H37 1.095 . S C1 H38 1.093 . S C2 O3 1.445 . S C2 C4 1.541 . S C2 H39 1.099 . S O3 H40 0.977 . S C4 C5 1.526 . S C4 C6 1.517 . S C4 H41 1.097 . S C5 H42 1.092 . S C5 H43 1.093 . S C5 H44 1.091 . S C6 C7 1.471 . S C6 O8 1.440 . S C6 H45 1.089 . S C7 O8 1.443 . S C7 C9 1.517 . S C7 H46 1.087 . S C9 C10 1.536 . S C9 H47 1.095 . S C9 H48 1.094 . S C10 C11 1.527 . S C10 C15 1.540 . S C10 H49 1.095 . S C11 O12 1.427 . S C11 H50 1.087 . S C11 H51 1.093 . S O12 C13 1.421 . S C13 C14 1.539 . S C13 C18 1.536 . S C13 H52 1.096 . S C14 C15 1.545 . S C14 O16 1.428 . S C14 H53 1.091 . S C15 O17 1.428 . S C15 H54 1.100 . S O16 H55 0.971 . S O17 H56 0.975 . S C18 C19 1.509 . S C18 H57 1.095 . S C18 H58 1.091 . S C19 C20 1.508 . S C19 C21 1.349 . S C20 H59 1.092 . S C20 H60 1.095 . S C20 H61 1.089 . S C21 C22 1.471 . S C21 H62 1.086 . S C22 O23 1.224 . S C22 O24 1.353 . S O24 C25 1.443 . S C25 C26 1.515 . S C25 H63 1.086 . S C25 H64 1.093 . S C26 C27 1.535 . S C26 H65 1.097 . S C26 H66 1.095 . S C27 C28 1.530 . S C27 H67 1.097 . S C27 H68 1.096 1_545 S C28 C29 1.527 . S C28 H69 1.097 1_545 S C28 H70 1.100 1_545 S C29 C30 1.528 . S C29 H71 1.096 . S C29 H72 1.099 . S C30 C31 1.526 . S C30 H73 1.097 . S C30 H74 1.100 . S C31 C32 1.525 . S C31 H75 1.096 . S C31 H76 1.096 . S C32 C33 1.504 . S C32 H77 1.099 . S C32 H78 1.096 . S C33 O34 1.222 . S C33 O35 1.340 . S O35 H79 0.973 1_654 S H68 C27 1.096 1_565 S H69 C28 1.097 1_565 S H70 C28 1.100 1_565 S H79 O35 0.973 1_456 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 "{ead008e4-ddf3-40d9-b0f3-54c2ca7e11ff}" "_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 '{ead008e4-ddf3-40d9-b0f3-54c2ca7e11ff}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?