#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/93/2009395.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_2009395
loop_
_publ_author_name
'Ondrá\ucek, J.'
'Pakhomova, S.'
'Novotný, J.'
'Hovorka, M.'
'Ščigel, R.'
_publ_section_title
;
 Structure of methyl
 2'-acetoxy-6'-tert-butyl-2-hydroxy-1,1'-binaphthalene-3-carboxylate,
 C₂₈H₂₆O₅
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              137
_journal_page_last               139
_journal_paper_doi               10.1107/S0108270193005761
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C28 H26 O5'
_chemical_formula_weight         442.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                110.73(2)
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                111.05(2)
_cell_formula_units_Z            2
_cell_length_a                   9.078(3)
_cell_length_b                   10.848(3)
_cell_length_c                   13.745(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      20.05
_cell_volume                     1141.7(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4291
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.352
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     402
_refine_ls_number_reflns         3404
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sFₒ² + 0.0009Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3404
_reflns_number_total             3934
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            li1053.cif
_cod_data_source_block           li1053_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\sF~o~^2^ + 0.0009F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\sF~o~^2^ +
0.0009F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1141.8(7)
_cod_database_code               2009395
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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
O1 O .1475(2) .15780(10) .30780(10) .0502(6)
O2 O .3678(2) .34710(10) .26280(10) .0656(6)
O3 O .4151(2) .27670(10) .10090(10) .0676(7)
O1' O -.26870(10) -.06160(10) .22290(10) .0458(5)
O2' O -.4910(2) -.2715(2) .1527(2) .1000(9)
C1 C .0235(2) -.0844(2) .17870(10) .0362(7)
C2 C .1279(2) .0585(2) .20800(10) .0367(7)
C3 C .2141(2) .1014(2) .13570(10) .0378(7)
C4 C .1853(2) -.0010(2) .03380(10) .0400(7)
C5 C .0545(3) -.2536(2) -.1043(2) .0539(9)
C6 C -.0464(3) -.3957(3) -.1343(2) .0674(10)
C7 C -.1265(3) -.4385(2) -.0618(2) .0681(10)
C8 C -.1058(3) -.3395(2) .0390(2) .0542(8)
C9 C -.0021(2) -.1904(2) .07380(10) .0389(7)
C10 C .0793(2) -.1475(2) -.00010(10) .0397(7)
C11 C .3364(2) .2526(2) .1730(2) .0469(8)
C12 C .5389(5) .4234(3) .1326(3) .0917(15)
C1' C -.0506(2) -.1259(2) .26120(10) .0372(7)
C2' C -.1904(2) -.1147(2) .28200(10) .0403(7)
C3' C -.2535(2) -.1429(2) .3646(2) .0467(8)
C4' C -.1758(2) -.1852(2) .4275(2) .0470(8)
C5' C .0527(2) -.2428(2) .47600(10) .0420(8)
C6' C .1941(2) -.2576(2) .46130(10) .0401(7)
C7' C .2512(2) -.2325(2) .37440(10) .0441(8)
C8' C .1743(2) -.1921(2) .31000(10) .0434(8)
C9' C .0299(2) -.1737(2) .32530(10) .0361(7)
C10' C -.0321(2) -.2024(2) .40940(10) .0379(7)
C11' C -.4243(2) -.1490(2) .1646(2) .0521(8)
C12' C -.5004(3) -.0736(3) .1204(2) .0630(12)
C13' C .2940(2) -.2915(2) .53590(10) .0470(8)
C14' C .4621(3) -.1617(3) .5888(2) .0621(11)
C15' C .3161(4) -.4281(3) .4703(2) .0735(14)
C16' C .2136(3) -.3164(3) .6237(2) .0599(11)
HO1 H .229(3) .241(3) .312(2) 0.081(8)
HC4 H .237(2) .030(2) -.0120(10) ?
HC5 H .114(3) -.216(2) -.153(2) ?
HC6 H -.060(3) -.469(2) -.208(2) ?
HC7 H -.203(3) -.548(3) -.086(2) ?
HC8 H -.161(3) -.375(2) .086(2) ?
H1C12 H .576(4) .432(4) .071(3) ?
H2C12 H .622(4) .447(3) .192(3) ?
H3C12 H .484(4) .485(4) .154(3) ?
HC3' H -.350(2) -.129(2) .3780(10) ?
HC4' H -.220(3) -.205(2) .486(2) ?
HC5' H .009(2) -.261(2) .5350(10) ?
HC7' H .352(2) -.244(2) .3610(10) ?
HC8' H .218(2) -.172(2) .255(2) ?
H1C12' H -.533(4) -.114(3) .050(2) ?
H2C12' H -.413(4) .027(3) .131(2) ?
H3C12' H -.594(4) -.078(3) .146(2) ?
H1C14' H .530(3) -.176(2) .639(2) ?
H2C14' H .440(3) -.075(3) .631(2) ?
H3C14' H .531(3) -.141(2) .535(2) ?
H1C15' H .370(3) -.455(2) .514(2) ?
H2C15' H .374(3) -.415(3) .415(2) ?
H3C15' H .202(4) -.517(3) .429(2) ?
H1C16' H .098(3) -.407(2) .591(2) ?
H2C16' H .191(3) -.229(2) .668(2) ?
H3C16' H .286(3) -.328(2) .672(2) ?
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
C11 O3 C12 116.9(2) yes
C2' O1' C11' 117.5(2) yes
C2 C1 C9 119.6(2) yes
C9 C1 C1' 121.6(2) yes
C2 C1 C1' 118.70(10) yes
O1 C2 C1 118.30(10) yes
O1 C2 C3 120.7(2) yes
C1 C2 C3 120.90(10) yes
C2 C3 C4 119.0(2) yes
C2 C3 C11 119.6(2) yes
C4 C3 C11 121.4(2) yes
C3 C4 C10 122.20(10) yes
C6 C5 C10 120.6(2) yes
C5 C6 C7 120.0(3) yes
C6 C7 C8 121.1(2) yes
C7 C8 C9 121.0(2) yes
C1 C9 C8 122.5(2) yes
C1 C9 C10 119.8(2) yes
C8 C9 C10 117.7(2) yes
C4 C10 C5 121.8(2) yes
C4 C10 C9 118.50(10) yes
C5 C10 C9 119.6(2) yes
O2 C11 O3 122.1(2) yes
O2 C11 C3 124.0(2) yes
O3 C11 C3 113.9(2) yes
C1 C1' C2' 122.7(2) yes
C1 C1' C9' 119.7(2) yes
C2' C1' C9' 117.5(2) yes
O1' C2' C1' 118.70(10) yes
O1' C2' C3' 118.2(2) yes
C1' C2' C3' 122.9(2) yes
C2' C3' C4' 119.9(2) yes
C3' C4' C10' 120.5(2) yes
C6' C5' C10' 122.3(2) yes
C5' C6' C7' 116.7(2) yes
C5' C6' C13' 123.50(10) yes
C7' C6' C13' 119.7(2) yes
C6' C7' C8' 122.5(2) yes
C7' C8' C9' 121.50(10) yes
C1' C9' C10' 120.2(2) yes
C1' C9' C8' 122.70(10) yes
C8' C9' C10' 117.0(2) yes
C4' C10' C5' 121.2(2) yes
C4' C10' C9' 118.8(2) yes
C5' C10' C9' 119.9(2) yes
O1' C11' O2' 122.7(2) yes
O1' C11' C12' 112.3(2) yes
O2' C11' C12' 125.0(2) yes
C6' C13' C14' 108.0(2) yes
C6' C13' C15' 109.70(10) yes
C6' C13' C16' 112.4(2) yes
C14' C13' C15' 109.2(2) yes
C14' C13' C16' 108.9(2) yes
C15' C13' C16' 108.6(2) yes
O1 H01 O2 155(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.358(2) yes
O2 C11 1.217(2) yes
O3 C11 1.322(3) yes
O3 C12 1.454(3) yes
O1' C2' 1.418(3) yes
O1' C11' 1.348(2) yes
O2' C11' 1.187(3) yes
C1 C2 1.375(3) yes
C1 C1' 1.495(2) yes
C1 C9 1.423(2) yes
C2 C3 1.426(2) yes
C3 C4 1.372(2) yes
C3 C11 1.474(2) yes
C4 C10 1.400(3) yes
C5 C6 1.359(3) yes
C5 C10 1.418(3) yes
C6 C7 1.401(4) yes
C7 C8 1.364(3) yes
C8 C9 1.415(3) yes
C9 C10 1.424(2) yes
C1' C2' 1.365(3) yes
C1' C9' 1.432(3) yes
C2' C3' 1.399(3) yes
C3' C4' 1.360(4) yes
C4' C10' 1.416(3) yes
C5' C6' 1.375(3) yes
C5' C10' 1.418(3) yes
C6' C7' 1.421(2) yes
C6' C13' 1.528(3) yes
C7' C8' 1.355(3) yes
C8' C9' 1.419(3) yes
C9' C10' 1.416(2) yes
C11' C12' 1.480(5) yes
C13' C14' 1.535(3) yes
C13' C15' 1.534(4) yes
C13' C16' 1.524(3) yes
O2 HO1 1.74(3) yes
O1 HO1 0.92(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C2 C1 C1' C2' 85.8(2)
C3' C2' O1' C11' -63.6(2)
C2' O1' C11' O2' -7.6(3)
C3 C2 O1 HO1 -6.1(17)
C4 C3 C11 O3 -1.5(3)
C5' C6' C13' C16' 3.6(3)
