#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006963.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_2006963
loop_
_publ_author_name
'Richardson, Patricia L.'
'Rodríguez, Abimael D.'
'Boulanger, Anna'
'Huang, Songping D.'
_publ_section_title
;
 Methoxyamericanolide B
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              66
_journal_page_last               68
_journal_paper_doi               10.1107/S0108270197011852
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H20 O5'
_chemical_formula_sum            'C16 H20 O5'
_chemical_formula_weight         292.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.032(3)
_cell_length_b                   9.897(2)
_cell_length_c                   16.231(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1450.9(6)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1649
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.783
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0504
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'sigma; w = 1/[\s^2^~c~(F~o~) + (p^3^/4F~o~^2^)], with p = 0.045'
_refine_ls_wR_factor_obs         .0632
_reflns_number_observed          1303
_reflns_number_total             1501
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            sx1025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1450.9(5)
_cod_database_code               2006963
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2-x,  -y,1/2+z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O(1) .6976(2) .0840(2) .84640(10) .0584(6) Uani ? ?
O(2) .5553(2) .2160(2) .96110(10) .0494(5) Uani ? ?
O(3) -.0227(2) -.2640(2) .97010(10) .0644(6) Uani ? ?
O(4) .1100(2) -.1941(2) .86230(10) .0498(5) Uani ? ?
O(5) .1648(2) -.0081(2) .77952(10) .0467(5) Uani ? ?
C(1) .5590(3) .0187(2) .86670(10) .0406(6) Uani ? ?
C(2) .6987(3) -.0248(3) .9041(2) .0531(7) Uani ? ?
C(3) .7073(3) .0160(3) .9926(2) .0561(7) Uani ? ?
C(4) .5663(3) .0930(3) 1.0099(2) .0462(6) Uani ? ?
C(5) .4774(3) .0964(2) .93400(10) .0378(5) Uani ? ?
C(6) .3103(3) .1153(2) .93180(10) .0346(5) Uani ? ?
C(7) .2233(2) -.0105(2) .92590(10) .0326(5) Uani ? ?
C(8) .2154(3) -.0849(2) .84560(10) .0376(6) Uani ? ?
C(9) .3608(3) -.1489(3) .82020(10) .0426(6) Uani ? ?
C(10) .4824(3) -.0489(3) .79450(10) .0439(6) Uani ? ?
C(11) .1417(3) -.0727(2) .98260(10) .0372(5) Uani ? ?
C(12) .0663(3) -.1868(3) .9428(2) .0443(6) Uani ? ?
C(13) .1209(3) -.0458(3) 1.07200(10) .0495(7) Uani ? ?
C(14) .5913(4) -.1216(4) .7380(2) .0672(10) Uani ? ?
C(15) .5062(4) .0996(3) 1.0955(2) .0630(9) Uani ? ?
C(16) .0268(3) .0564(3) .7904(2) .0558(8) Uani ? ?
H(1) .7397 -.1089 .8881 .0639 Uani ? ?
H(2) .7911 .0722 1.0017 .0674 Uani ? ?
H(3) .7137 -.0615 1.0270 .0674 Uani ? ?
H(4) .2868 .1699 .8855 .0417 Uani ? ?
H(5) .2820 .1608 .9808 .0417 Uani ? ?
H(6) .3967 -.2002 .8655 .0511 Uani ? ?
H(7) .3417 -.2073 .7750 .0511 Uani ? ?
H(8) .4367 .0203 .7629 .0527 Uani ? ?
H(9) .2079 -.0054 1.0939 .0595 Uani ? ?
H(10) .1020 -.1285 1.0999 .0595 Uani ? ?
H(11) .0397 .0136 1.0793 .0595 Uani ? ?
H(12) .5392 -.1604 .6930 .0810 Uani ? ?
H(13) .6622 -.0587 .7180 .0810 Uani ? ?
H(14) .6402 -.1907 .7682 .0810 Uani ? ?
H(15) .5195 .0148 1.1220 .0757 Uani ? ?
H(16) .5571 .1677 1.1257 .0757 Uani ? ?
H(17) .4038 .1205 1.0935 .0757 Uani ? ?
H(18) .0017 .1046 .7418 .0672 Uani ? ?
H(19) -.0470 -.0096 .8014 .0672 Uani ? ?
H(20) .0332 .1175 .8354 .0672 Uani ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.000 0.000 'International Tables'
C 0.003 0.002 'International Tables'
O 0.011 0.006 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 1 8
-2 5 3
-2 5 -3
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
C(1) O(1) C(2) 61.3(2) yes
C(4) O(2) C(5) 60.9(2) no
C(8) O(4) C(12) 109.0(2) yes
C(8) O(5) C(16) 116.1(3) yes
O(1) C(1) C(2) 58.7(2) no
O(1) C(1) C(5) 110.9(3) no
O(1) C(1) C(10) 114.5(3) no
C(2) C(1) C(5) 105.5(3) no
C(2) C(1) C(10) 125.7(3) no
C(5) C(1) C(10) 123.7(3) no
O(1) C(2) C(1) 60.0(2) no
O(1) C(2) C(3) 115.3(3) no
C(1) C(2) C(3) 111.4(3) no
C(2) C(3) C(4) 105.7(3) no
O(2) C(4) C(3) 112.2(3) no
O(2) C(4) C(5) 59.2(2) no
O(2) C(4) C(15) 116.4(3) no
C(3) C(4) C(5) 108.4(3) no
C(3) C(4) C(15) 120.1(3) no
C(5) C(4) C(15) 125.5(3) no
O(2) C(5) C(1) 113.3(3) no
O(2) C(5) C(4) 59.9(2) no
O(2) C(5) C(6) 112.9(3) no
C(1) C(5) C(4) 108.9(3) no
C(1) C(5) C(6) 121.7(3) no
C(4) C(5) C(6) 124.3(3) no
C(5) C(6) C(7) 115.2(3) no
C(6) C(7) C(8) 119.8(3) no
C(6) C(7) C(11) 129.9(3) no
C(8) C(7) C(11) 110.3(3) no
O(4) C(8) O(5) 109.4(2) no
O(4) C(8) C(7) 103.5(2) no
O(4) C(8) C(9) 107.8(2) no
O(5) C(8) C(7) 114.7(3) no
O(5) C(8) C(9) 107.6(3) no
C(7) C(8) C(9) 113.6(2) no
C(8) C(9) C(10) 115.1(3) no
C(1) C(10) C(9) 113.6(3) no
C(1) C(10) C(14) 112.3(3) no
C(9) C(10) C(14) 108.7(3) no
C(7) C(11) C(12) 108.0(3) no
C(7) C(11) C(13) 131.4(3) no
C(12) C(11) C(13) 120.5(3) no
O(3) C(12) O(4) 121.0(3) no
O(3) C(12) C(11) 129.9(3) no
O(4) C(12) C(11) 109.1(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) ? ? 1.446(4) yes
O(1) C(2) ? ? 1.427(5) no
O(2) C(4) ? ? 1.457(4) yes
O(2) C(5) ? ? 1.446(4) no
O(3) C(12) ? ? 1.194(4) yes
O(4) C(8) ? ? 1.465(4) yes
O(4) C(12) ? ? 1.367(4) no
O(5) C(8) ? ? 1.392(4) yes
O(5) C(16) ? ? 1.411(4) yes
C(1) C(2) ? ? 1.464(5) no
C(1) C(5) ? ? 1.526(4) no
C(1) C(10) ? ? 1.516(5) no
C(2) C(3) ? ? 1.494(6) no
C(3) C(4) ? ? 1.510(5) no
C(4) C(5) ? ? 1.471(5) no
C(4) C(15) ? ? 1.493(6) no
C(5) C(6) ? ? 1.521(4) no
C(6) C(7) ? ? 1.475(4) no
C(7) C(8) ? ? 1.499(4) no
C(7) C(11) ? ? 1.330(4) no
C(8) C(9) ? ? 1.515(5) no
C(9) C(10) ? ? 1.536(5) no
C(10) C(14) ? ? 1.525(5) no
C(11) C(12) ? ? 1.468(5) no
C(11) C(13) ? ? 1.487(4) no
