#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200254.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_2200254
loop_
_publ_author_name
'Avery, Thomas D.'
'Taylor, Dennis K.'
'Tiekink, Edward R. T.'
_publ_section_title
(+-)-(3aR,4R,4aS)-4-Phenyl-3,3a,4,4a-tetrahydro-1H-cyclopropa[c]furan-1-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o375
_journal_page_last               o376
_journal_paper_doi               10.1107/S1600536801004998
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C11 H10 O2'
_chemical_formula_moiety         'C11 H10 O2'
_chemical_formula_sum            'C11 H10 O2'
_chemical_formula_weight         174.20
_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'
_cell_angle_alpha                90
_cell_angle_beta                 106.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9270(10)
_cell_length_b                   10.2311(9)
_cell_length_c                   9.776(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      7.4
_cell_volume                     858.1(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1996)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et. al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .072
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2215
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .39
_exptl_crystal_size_min          .07
_refine_diff_density_max         .23
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .93
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1000P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .144
_reflns_number_gt                1205
_reflns_number_total             1975
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya6016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200254
_cod_database_fobs_code          2200254
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .81985(16) .47550(14) -.22703(15) .0411(4) Uani d . 1 . . O
O2 .89696(15) .28110(13) -.28633(12) .0327(3) Uani d . 1 . . O
C1 .8786(2) .37053(17) -.18989(19) .0283(4) Uani d . 1 . . C
C3a 1.0161(2) .18976(17) -.05885(17) .0260(4) Uani d . 1 . . C
H3C 1.1146 .1635 .0133 .0393(18) Uiso calc R 1 . . H
C3 1.0011(2) .17653(18) -.21628(18) .0314(4) Uani d . 1 . . C
H3A 1.1043 .1857 -.2346 .0393(18) Uiso calc R 1 . . H
H3B .9571 .0902 -.2517 .0393(18) Uiso calc R 1 . . H
C4a .93855(19) .31802(16) -.04488(18) .0261(4) Uani d . 1 . . C
H4B .9838 .3776 .0373 .0393(18) Uiso calc R 1 . . H
C4 .86443(19) .18767(16) -.02229(17) .0250(4) Uani d . 1 . . C
H4A .7727 .1610 -.1021 .0393(18) Uiso calc R 1 . . H
C41 .85289(19) .15267(16) .12207(18) .0253(4) Uani d . 1 . . C
C42 .7339(2) .06979(18) .1345(2) .0299(4) Uani d . 1 . . C
H42 .6623 .0365 .0510 .0393(18) Uiso calc R 1 . . H
C43 .7181(2) .03500(19) .2671(2) .0357(4) Uani d . 1 . . C
H43 .6372 -.0229 .2736 .0393(18) Uiso calc R 1 . . H
C44 .8196(3) .0842(2) .3895(2) .0394(5) Uani d . 1 . . C
H44 .8074 .0617 .4801 .0393(18) Uiso calc R 1 . . H
C45 .9393(2) .1668(2) .3793(2) .0390(5) Uani d . 1 . . C
H45 1.0097 .2005 .4633 .0393(18) Uiso calc R 1 . . H
C46 .9566(2) .20019(18) .24701(19) .0317(4) Uani d . 1 . . C
H46 1.0397 .2559 .2411 .0393(18) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0450(8) .0320(7) .0474(8) .0114(6) .0146(6) .0153(6)
O2 .0397(7) .0331(7) .0240(6) .0031(6) .0065(5) .0021(5)
C1 .0275(8) .0262(9) .0317(9) -.0006(7) .0092(7) .0031(7)
C3a .0272(8) .0248(8) .0250(8) .0041(7) .0056(6) -.0005(6)
C3 .0403(10) .0263(9) .0287(9) .0052(8) .0113(8) -.0011(7)
C4a .0298(8) .0213(8) .0265(8) -.0001(7) .0065(7) -.0009(7)
C4 .0256(8) .0226(8) .0242(8) -.0003(7) .0027(6) -.0001(7)
C41 .0271(8) .0210(8) .0274(8) .0042(6) .0072(7) .0011(6)
C42 .0292(9) .0268(9) .0343(10) .0035(7) .0094(7) .0008(7)
C43 .0353(10) .0304(10) .0478(11) .0052(8) .0222(8) .0086(8)
C44 .0524(12) .0399(11) .0325(10) .0113(10) .0226(9) .0085(8)
C45 .0475(12) .0400(11) .0268(9) .0062(9) .0056(8) .0001(8)
C46 .0325(9) .0322(9) .0285(9) -.0006(8) .0052(7) .0008(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 3 -1
3 -1 -2
2 4 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O2 C3 110.64(13)
O1 C1 O2 121.17(16)
O1 C1 C4a 128.84(17)
O2 C1 C4a 109.99(15)
C4 C3a C4a 61.39(11)
C4 C3a C3 114.28(14)
C4a C3a C3 104.85(13)
O2 C3 C3a 106.10(14)
C1 C4a C3a 106.52(14)
C1 C4a C4 113.60(14)
C3a C4a C4 58.84(11)
C41 C4 C3a 122.41(14)
C41 C4 C4a 119.51(14)
C3a C4 C4a 59.77(11)
C42 C41 C46 118.20(16)
C42 C41 C4 119.00(15)
C46 C41 C4 122.80(15)
C43 C42 C41 121.00(17)
C44 C43 C42 120.25(18)
C43 C44 C45 119.62(17)
C44 C45 C46 120.22(18)
C45 C46 C41 120.70(17)
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 C1 . 1.206(2) ?
O2 C1 . 1.356(2) ?
O2 C3 . 1.458(2) ?
C1 C4a . 1.471(2) ?
C3a C3 . 1.514(2) ?
C3a C4 . 1.493(2) ?
C3a C4a . 1.507(2) ?
C4a C4 . 1.532(2) ?
C4 C41 . 1.487(2) ?
C41 C42 . 1.391(2) ?
C41 C46 . 1.400(2) ?
C42 C43 . 1.388(3) ?
C43 C44 . 1.381(3) ?
C44 C45 . 1.387(3) ?
C45 C46 . 1.387(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9334704
