#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/00/4060000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060000
loop_
_publ_author_name
'Weihe Zhang'
'Shengjun Luo'
'Fang Fang'
'Qingshou Chen'
'Hanwei Hu'
'Xueshun Jia'
'Hongbin Zhai'
_publ_section_title
;
Total Synthesis of Absinthin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18
_journal_page_last               19
_journal_paper_doi               10.1021/ja0439219
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C42 H52 O6'
_chemical_formula_weight         652.84
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.574(2)
_cell_length_b                   15.235(4)
_cell_length_c                   28.536(7)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.124
_cell_measurement_theta_min      4.961
_cell_volume                     3727.6(15)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22118
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77100
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(14)
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4651
_reflns_number_total             8094
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060000
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'
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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4659(4) 0.2290(2) -0.02842(12) 0.1236(13) Uani 1 1 d . . .
O2 O 0.5423(3) 0.14530(15) 0.03059(8) 0.0692(6) Uani 1 1 d . . .
O3 O 0.8468(2) 0.12866(12) 0.15366(9) 0.0584(6) Uani 1 1 d . . .
H3 H 0.8633 0.0763 0.1581 0.088 Uiso 1 1 calc R . .
O4 O 0.3909(3) -0.31124(17) -0.00115(9) 0.0841(8) Uani 1 1 d . . .
O5 O 0.3281(3) -0.18699(13) 0.03477(7) 0.0608(6) Uani 1 1 d . . .
O6 O 0.0008(3) -0.04142(15) 0.15350(9) 0.0712(7) Uani 1 1 d . . .
H6 H -0.0091 -0.0556 0.1259 0.107 Uiso 1 1 calc R . .
C1 C 0.5591(3) 0.11234(17) 0.16266(10) 0.0453(7) Uani 1 1 d . . .
H1 H 0.4739 0.1533 0.1694 0.054 Uiso 1 1 calc R . .
C2 C 0.5074(3) 0.02120(18) 0.17950(10) 0.0457(7) Uani 1 1 d . . .
H2 H 0.5105 0.0120 0.2135 0.055 Uiso 1 1 calc R . .
C3 C 0.6135(3) -0.03669(17) 0.15123(11) 0.0448(7) Uani 1 1 d . . .
H3A H 0.6571 -0.0893 0.1613 0.054 Uiso 1 1 calc R . .
C4 C 0.6341(3) -0.00058(17) 0.11006(10) 0.0419(7) Uani 1 1 d . . .
C5 C 0.5469(3) 0.08702(16) 0.10998(10) 0.0404(7) Uani 1 1 d . . .
C6 C 0.6086(4) 0.15587(18) 0.07694(10) 0.0491(7) Uani 1 1 d . . .
H6A H 0.7221 0.1496 0.0748 0.059 Uiso 1 1 calc R . .
C7 C 0.5700(4) 0.25156(17) 0.09082(12) 0.0572(9) Uani 1 1 d . . .
H7 H 0.4675 0.2541 0.1059 0.069 Uiso 1 1 calc R . .
C8 C 0.6932(4) 0.28978(19) 0.12314(14) 0.0698(10) Uani 1 1 d . . .
H8A H 0.7942 0.2806 0.1086 0.084 Uiso 1 1 calc R . .
H8B H 0.6766 0.3527 0.1248 0.084 Uiso 1 1 calc R . .
C9 C 0.7017(4) 0.25504(19) 0.17284(14) 0.0680(10) Uani 1 1 d . . .
H9A H 0.6105 0.2760 0.1895 0.082 Uiso 1 1 calc R . .
H9B H 0.7922 0.2810 0.1878 0.082 Uiso 1 1 calc R . .
C10 C 0.7111(4) 0.15524(18) 0.17970(11) 0.0532(8) Uani 1 1 d . . .
C11 C 0.5639(4) 0.2965(2) 0.04350(15) 0.0804(12) Uani 1 1 d . . .
H11 H 0.6695 0.3158 0.0354 0.096 Uiso 1 1 calc R . .
C12 C 0.5182(5) 0.2248(3) 0.01054(17) 0.0838(12) Uani 1 1 d . . .
C13 C 0.4540(5) 0.3754(3) 0.0390(2) 0.1194(18) Uani 1 1 d . . .
H13A H 0.4638 0.4003 0.0082 0.149 Uiso 1 1 calc R . .
H13B H 0.4811 0.4188 0.0620 0.149 Uiso 1 1 calc R . .
H13C H 0.3484 0.3566 0.0439 0.149 Uiso 1 1 calc R . .
C14 C 0.7375(5) 0.1349(3) 0.23119(12) 0.0829(12) Uani 1 1 d . . .
H14A H 0.7664 0.0744 0.2346 0.124 Uiso 1 1 calc R . .
H14B H 0.6433 0.1460 0.2484 0.124 Uiso 1 1 calc R . .
H14C H 0.8195 0.1716 0.2431 0.124 Uiso 1 1 calc R . .
C15 C 0.7153(4) -0.0371(2) 0.06834(12) 0.0657(9) Uani 1 1 d . . .
H15A H 0.7539 -0.0947 0.0755 0.098 Uiso 1 1 calc R . .
H15B H 0.8009 0.0004 0.0600 0.098 Uiso 1 1 calc R . .
H15C H 0.6436 -0.0405 0.0426 0.098 Uiso 1 1 calc R . .
C31 C 0.7577(6) 0.5586(3) 0.10769(19) 0.1061(16) Uani 1 1 d . . .
H31 H 0.8078 0.5162 0.0897 0.127 Uiso 1 1 calc R . .
C32 C 0.7028(6) 0.6332(4) 0.08705(17) 0.1018(15) Uani 1 1 d . . .
H32 H 0.7155 0.6417 0.0550 0.122 Uiso 1 1 calc R . .
C33 C 0.6290(5) 0.6957(3) 0.1136(2) 0.0975(14) Uani 1 1 d . . .
H33 H 0.5934 0.7470 0.0996 0.117 Uiso 1 1 calc R . .
C34 C 0.6079(6) 0.6832(4) 0.1595(2) 0.1065(15) Uani 1 1 d . . .
H34 H 0.5550 0.7246 0.1774 0.128 Uiso 1 1 calc R . .
C35 C 0.6648(8) 0.6096(4) 0.17956(18) 0.1230(19) Uani 1 1 d . . .
H35 H 0.6527 0.6018 0.2117 0.148 Uiso 1 1 calc R . .
C36 C 0.7392(8) 0.5462(3) 0.1543(2) 0.130(2) Uani 1 1 d . . .
H36 H 0.7764 0.4957 0.1688 0.155 Uiso 1 1 calc R . .
C37 C 0.2647(11) 0.4117(4) 0.1680(4) 0.157(3) Uani 1 1 d D . .
H37 H 0.2926 0.4664 0.1563 0.159 Uiso 1 1 calc R . .
C38 C 0.3176(8) 0.3862(7) 0.2091(4) 0.149(3) Uani 1 1 d D . .
H38 H 0.3839 0.4222 0.2263 0.159 Uiso 1 1 calc R . .
C39 C 0.2735(15) 0.3054(10) 0.2264(2) 0.150(6) Uani 1 1 d D . .
H39 H 0.3053 0.2852 0.2556 0.158 Uiso 1 1 calc R . .
C40 C 0.1831(13) 0.2589(5) 0.1985(5) 0.159(6) Uani 1 1 d D . .
H40 H 0.1536 0.2032 0.2085 0.163 Uiso 1 1 calc R . .
C41 C 0.1335(8) 0.2852(7) 0.1589(5) 0.155(5) Uani 1 1 d D . .
H41 H 0.0683 0.2497 0.1409 0.160 Uiso 1 1 calc R . .
C42 C 0.1745(10) 0.3612(9) 0.1439(2) 0.159(3) Uani 1 1 d D . .
H42 H 0.1383 0.3803 0.1150 0.161 Uiso 1 1 calc R . .
C1' C 0.2772(3) -0.07573(16) 0.14876(10) 0.0400(7) Uani 1 1 d . . .
H1' H 0.3541 -0.1188 0.1596 0.048 Uiso 1 1 calc R . .
C2' C 0.3445(3) 0.01794(16) 0.15717(10) 0.0426(7) Uani 1 1 d . . .
H2' H 0.2711 0.0526 0.1759 0.051 Uiso 1 1 calc R . .
C3' C 0.3681(3) 0.06132(17) 0.10877(10) 0.0440(7) Uani 1 1 d . . .
H3' H 0.3042 0.1145 0.1065 0.053 Uiso 1 1 calc R . .
C4' C 0.3103(3) -0.00572(17) 0.07491(10) 0.0477(7) Uani 1 1 d . . .
C5' C 0.2687(3) -0.08049(17) 0.09615(10) 0.0419(7) Uani 1 1 d . . .
C6' C 0.2145(3) -0.15965(17) 0.07014(10) 0.0464(7) Uani 1 1 d . . .
H6' H 0.1174 -0.1444 0.0540 0.056 Uiso 1 1 calc R . .
C7' C 0.1858(4) -0.24283(16) 0.09810(10) 0.0458(7) Uani 1 1 d . . .
H7' H 0.2764 -0.2530 0.1183 0.055 Uiso 1 1 calc R . .
C8' C 0.0428(4) -0.2374(2) 0.12873(12) 0.0617(9) Uani 1 1 d . . .
H8'1 H 0.0063 -0.2964 0.1354 0.074 Uiso 1 1 calc R . .
H8'2 H -0.0390 -0.2070 0.1118 0.074 Uiso 1 1 calc R . .
C9' C 0.0721(4) -0.1901(2) 0.17468(12) 0.0637(9) Uani 1 1 d . . .
H9'1 H 0.1520 -0.2226 0.1913 0.076 Uiso 1 1 calc R . .
H9'2 H -0.0226 -0.1945 0.1931 0.076 Uiso 1 1 calc R . .
C10' C 0.1215(4) -0.09306(19) 0.17460(11) 0.0517(8) Uani 1 1 d . . .
C11' C 0.1890(4) -0.31030(18) 0.05891(11) 0.0536(8) Uani 1 1 d . . .
H11' H 0.0885 -0.3082 0.0426 0.064 Uiso 1 1 calc R . .
C12' C 0.3107(4) -0.2749(2) 0.02684(12) 0.0600(9) Uani 1 1 d . . .
C13' C 0.2196(5) -0.4049(2) 0.07361(14) 0.0827(12) Uani 1 1 d . . .
H13D H 0.2340 -0.4406 0.0462 0.124 Uiso 1 1 calc R . .
H13E H 0.1322 -0.4265 0.0912 0.124 Uiso 1 1 calc R . .
H13F H 0.3118 -0.4073 0.0926 0.124 Uiso 1 1 calc R . .
C14' C 0.1299(5) -0.0651(2) 0.22538(12) 0.0780(11) Uani 1 1 d . . .
H14D H 0.1331 -0.0022 0.2272 0.117 Uiso 1 1 calc R . .
H14E H 0.2222 -0.0891 0.2395 0.117 Uiso 1 1 calc R . .
H14F H 0.0396 -0.0863 0.2418 0.117 Uiso 1 1 calc R . .
C15' C 0.2918(5) 0.0109(2) 0.02330(11) 0.0769(11) Uani 1 1 d . . .
H15D H 0.3917 0.0070 0.0083 0.115 Uiso 1 1 calc R . .
H15E H 0.2491 0.0685 0.0185 0.115 Uiso 1 1 calc R . .
H15F H 0.2227 -0.0321 0.0101 0.115 Uiso 1 1 calc R . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139096100
