#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000577.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_2000577
loop_
_publ_author_name
'Parvez, M.'
'Lin, M.-T.'
'DeShong, P.'
_publ_section_title
;{2S-[2α,3α,3aβ,6β(R*),7α,7aα]}-6-(3-Benzyloxy-2-propyl)-2-hydroxy-2,3,7-trimethylhexahydro-4H-furo[3,2-c]pyran-4-one,
 a rearrangement product of pyranone derivatives in the tirandamycin A series
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1906
_journal_page_last               1908
_journal_paper_doi               10.1107/S0108270192005754
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H28 O5'
_chemical_formula_weight         348.44
_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'
_cell_angle_alpha                94.54(2)
_cell_angle_beta                 106.08(2)
_cell_angle_gamma                72.84(2)
_cell_formula_units_Z            2
_cell_length_a                   11.157(2)
_cell_length_b                   11.873(4)
_cell_length_c                   7.7030(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     936.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3662
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.26
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1670
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         <0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.0015(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0708
_reflns_number_observed          1670
_reflns_number_total             3290
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1004.cif
_cod_data_source_block           br1004a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0015(F~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/[\s^2^(F~o~)+0.0015(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        937.0(10)
_cod_database_code               2000577
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0985(3) .6161(2) .5291(3) .052(2)
O(2) .1992(4) .4299(3) .5413(4) .075(2)
O(3) .1915(3) .6232(2) 1.0858(3) .049(2)
O(4) .1974(4) .4397(3) 1.1720(4) .085(2)
O(5) .2159(3) .8781(3) .5978(4) .071(2)
C(1) .1528(5) .5164(4) .6221(6) .053(3)
C(2) .1547(4) .5123(4) .8173(5) .050(3)
C(3) .1065(4) .6319(3) .9056(5) .043(3)
C(4) .1127(4) .7334(3) .8063(5) .042(2)
C(5) .0358(4) .7259(3) .6106(5) .041(2)
C(6) .2923(6) .4600(4) .9426(6) .064(3)
C(7) .2684(5) .5052(4) 1.1244(6) .054(3)
C(8) .0175(4) .8228(4) .4788(5) .043(3)
C(9) .1420(4) .8312(4) .4450(6) .053(3)
C(10) .3424(5) .8690(6) .5823(7) .085(4)
C(11) .3438(4) .9358(5) .4284(6) .057(3)
C(12) .3627(6) .8831(6) .2709(8) .093(5)
C(13) .3643(8) .9383(10) .1282(9) .131(7)
C(14) .3444(7) 1.0524(10) .1373(12) .113(7)
C(15) .3233(6) 1.1180(6) .2845(15) .106(6)
C(16) .3244(5) 1.0560(6) .4363(9) .087(4)
C(17) .0576(4) .8520(4) .8912(5) .053(3)
C(18) .3590(7) .3352(6) .9319(8) .103(5)
C(19) .3867(6) .5088(5) 1.2757(7) .080(4)
C(20) -.0740(5) .8041(4) .2954(5) .058(3)
H(O41) .2084 .4420 1.2986 ?
H(21) .0975 .4653 .8086 ?
H(31) .0176 .6473 .9039 ?
H(41) .2004 .7287 .8130 ?
H(51) -.0480 .7323 .6244 ?
H(61) .3568 .4842 .9091 ?
H(81) -.0180 .8943 .5349 ?
H(91) .1210 .8811 .3439 ?
H(92) .1920 .7548 .4206 ?
H(101) .3888 .8979 .6907 ?
H(102) .3850 .7882 .5679 ?
H(121) .3757 .8003 .2621 ?
H(131) .3794 .8960 .0228 ?
H(141) .3448 1.0919 .0349 ?
H(151) .3086 1.2011 .2861 ?
H(161) .3116 1.0977 .5432 ?
H(171) .0628 .9142 .8259 ?
H(172) .1066 .8536 1.0134 ?
H(173) -.0308 .8615 .8871 ?
H(181) .3685 .3171 .8132 ?
H(182) .3095 .2896 .9595 ?
H(183) .4425 .3174 1.0159 ?
H(191) .4409 .4307 1.3054 ?
H(192) .3600 .5448 1.3787 ?
H(193) .4336 .5530 1.2384 ?
H(201) -.1530 .7985 .3131 ?
H(202) -.0334 .7334 .2421 ?
H(203) -.0920 .8688 .2179 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(5) O(1) C(1) 121.7(3)
C(7) O(3) C(3) 110.1(3)
C(10) O(5) C(9) 111.9(4)
O(2) C(1) O(1) 116.7(4)
C(2) C(1) O(1) 120.8(4)
C(2) C(1) O(2) 122.5(4)
C(3) C(2) C(1) 116.0(3)
C(6) C(2) C(1) 113.3(4)
C(6) C(2) C(3) 102.9(3)
C(2) C(3) O(3) 105.2(3)
C(4) C(3) O(3) 110.2(3)
C(4) C(3) C(2) 112.5(3)
C(5) C(4) C(3) 106.8(3)
C(17) C(4) C(3) 111.4(3)
C(17) C(4) C(5) 111.4(3)
C(4) C(5) O(1) 109.7(3)
C(8) C(5) O(1) 104.9(3)
C(8) C(5) C(4) 118.8(3)
C(7) C(6) C(2) 99.9(4)
C(18) C(6) C(2) 119.9(5)
C(18) C(6) C(7) 116.8(4)
O(4) C(7) O(3) 110.4(4)
C(6) C(7) O(3) 103.1(3)
C(6) C(7) O(4) 107.8(4)
C(19) C(7) O(3) 107.1(4)
C(19) C(7) O(4) 111.5(4)
C(19) C(7) C(6) 116.6(4)
C(9) C(8) C(5) 114.8(3)
C(20) C(8) C(5) 109.8(3)
C(20) C(8) C(9) 107.9(3)
C(8) C(9) O(5) 110.6(3)
C(11) C(10) O(5) 114.4(4)
C(12) C(11) C(10) 122.4(5)
C(16) C(11) C(10) 121.6(5)
C(16) C(11) C(12) 116.0(5)
C(13) C(12) C(11) 125.1(7)
C(14) C(13) C(12) 118.1(8)
C(15) C(14) C(13) 123.9(8)
C(16) C(15) C(14) 116.7(7)
C(15) C(16) C(11) 120.2(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.324(5)
C(5) O(1) 1.469(4)
C(1) O(2) 1.214(5)
C(3) O(3) 1.440(4)
C(7) O(3) 1.415(5)
C(7) O(4) 1.392(6)
C(9) O(5) 1.415(5)
C(10) O(5) 1.421(5)
C(2) C(1) 1.503(5)
C(3) C(2) 1.538(5)
C(6) C(2) 1.545(6)
C(4) C(3) 1.506(5)
C(5) C(4) 1.525(5)
C(17) C(4) 1.535(5)
C(8) C(5) 1.526(5)
C(7) C(6) 1.524(6)
C(18) C(6) 1.456(7)
C(19) C(7) 1.509(7)
C(9) C(8) 1.515(6)
C(20) C(8) 1.540(5)
C(11) C(10) 1.484(7)
C(12) C(11) 1.361(7)
C(16) C(11) 1.378(7)
C(13) C(12) 1.330(8)
C(14) C(13) 1.306(10)
C(15) C(14) 1.359(10)
C(16) C(15) 1.426(9)
