#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008835.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_2008835
loop_
_publ_author_name
'Thuéry, Pierre'
'Nierlich, Martine'
'Roux, Marie-Claude'
'Wartski, Lya'
_publ_section_title
;
 (3S,4R)-4-Benzoyl-3-(2-methyl-2-propenyl)tetrahydrofuran-2-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900096
_journal_paper_doi               10.1107/S0108270199099011
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C15 H16 O3'
_chemical_formula_weight         244.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.665(2)
_cell_length_b                   9.365(5)
_cell_length_c                   16.429(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1313.6(8)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1990)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1990)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.027
_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       -19
_diffrn_reflns_number            2144
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0825P)²+0.1521P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.155
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                1231
_reflns_number_total             1916
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0148.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.1521P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0825P)^2^+0.1521P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1314(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008835
_cod_database_fobs_code          2008835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 1.0875(2) 0.4663(2) 0.90581(13) 0.0786(7) Uani d . 1 . O
O2 1.1686(2) 0.2967(2) 0.99577(13) 0.0792(6) Uani d . 1 . O
O3 0.7049(2) 0.2718(2) 0.75908(12) 0.0782(7) Uani d . 1 . O
C2 1.0682(3) 0.3433(3) 0.9437(2) 0.0596(7) Uani d . 1 . C
C3 0.9071(3) 0.2831(2) 0.91341(14) 0.0491(6) Uani d . 1 . C
H3A 0.9148(3) 0.2121(2) 0.87048(14) 0.059 Uiso calc R 1 . H
C4 0.8184(3) 0.4121(2) 0.87314(15) 0.0503(6) Uani d . 1 . C
H4A 0.7731(3) 0.4655(2) 0.91463(15) 0.060 Uiso calc R 1 . H
C5 0.9485(4) 0.4985(3) 0.8464(2) 0.0792(9) Uani d . 1 . C
H5A 0.9627(4) 0.4715(3) 0.7911(2) 0.095 Uiso calc R 1 . H
H5B 0.9248(4) 0.5997(3) 0.8467(2) 0.095 Uiso calc R 1 . H
C6 0.8378(3) 0.2112(3) 0.9821(2) 0.0625(7) Uani d . 1 . C
H6A 0.9056(3) 0.1333(3) 1.0046(2) 0.075 Uiso calc R 1 . H
H6B 0.8344(3) 0.2797(3) 1.0261(2) 0.075 Uiso calc R 1 . H
C7 0.6759(3) 0.1542(3) 0.9531(2) 0.0669(8) Uani d . 1 . C
C8 0.5522(4) 0.2236(4) 0.9702(2) 0.0945(11) Uani d . 1 . C
H8A 0.4519(4) 0.1889(4) 0.9511(2) 0.113 Uiso calc R 1 . H
H8B 0.5655(4) 0.3069(4) 1.0014(2) 0.113 Uiso calc R 1 . H
C9 0.6637(4) 0.0209(3) 0.9038(2) 0.0901(10) Uani d . 1 . C
H9A 0.7667(4) -0.0115(3) 0.8987(2) 0.135 Uiso calc R 1 . H
H9B 0.6045(4) 0.0389(3) 0.8499(2) 0.135 Uiso calc R 1 . H
H9C 0.6120(4) -0.0511(3) 0.9309(2) 0.135 Uiso calc R 1 . H
C10 0.6909(3) 0.3770(3) 0.8001(2) 0.0523(6) Uani d . 1 . C
C11 0.5545(3) 0.4740(2) 0.77726(14) 0.0468(6) Uani d . 1 . C
C12 0.5270(3) 0.5902(3) 0.8241(2) 0.0638(7) Uani d . 1 . C
H12A 0.5950(3) 0.6111(3) 0.8729(2) 0.077 Uiso calc R 1 . H
C13 0.3971(4) 0.6760(3) 0.7983(2) 0.0806(9) Uani d . 1 . C
H13A 0.3777(4) 0.7540(3) 0.8301(2) 0.097 Uiso calc R 1 . H
C14 0.2973(3) 0.6465(4) 0.7262(2) 0.0756(9) Uani d . 1 . C
H14A 0.2101(3) 0.7040(4) 0.7095(2) 0.091 Uiso calc R 1 . H
C15 0.3255(3) 0.5326(3) 0.6786(2) 0.0669(8) Uani d . 1 . C
H15A 0.2584(3) 0.5135(3) 0.6293(2) 0.080 Uiso calc R 1 . H
C16 0.4527(3) 0.4468(3) 0.7037(2) 0.0583(7) Uani d . 1 . C
H16A 0.4712(3) 0.3694(3) 0.6713(2) 0.070 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 O1 C5 109.8(2)
O2 C2 O1 121.1(3)
O2 C2 C3 128.3(3)
O1 C2 C3 110.6(2)
C2 C3 C4 102.5(2)
C2 C3 C6 112.4(2)
C4 C3 C6 116.1(2)
C5 C4 C10 111.3(2)
C5 C4 C3 101.9(2)
C10 C4 C3 114.6(2)
O1 C5 C4 105.5(2)
C7 C6 C3 112.8(2)
C8 C7 C9 123.0(3)
C8 C7 C6 120.3(3)
C9 C7 C6 116.7(3)
O3 C10 C11 120.4(2)
O3 C10 C4 119.1(2)
C11 C10 C4 120.4(2)
C12 C11 C16 119.0(2)
C12 C11 C10 123.2(2)
C16 C11 C10 117.8(2)
C11 C12 C13 119.7(3)
C14 C13 C12 120.4(3)
C15 C14 C13 120.2(3)
C14 C15 C16 119.9(2)
C15 C16 C11 120.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.333(3) ?
O1 C5 . 1.447(3) ?
O2 C2 . 1.194(3) ?
O3 C10 . 1.212(3) ?
C2 C3 . 1.509(3) ?
C3 C4 . 1.521(3) ?
C3 C6 . 1.522(3) ?
C4 C5 . 1.513(4) ?
C4 C10 . 1.521(3) ?
C6 C7 . 1.500(4) ?
C7 C8 . 1.324(4) ?
C7 C9 . 1.482(4) ?
C10 C11 . 1.487(3) ?
C11 C12 . 1.377(3) ?
C11 C16 . 1.393(3) ?
C12 C13 . 1.390(4) ?
C13 C14 . 1.370(4) ?
C14 C15 . 1.369(4) ?
C15 C16 . 1.369(4) ?
