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
?