#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/04/2200476.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_2200476
loop_
_publ_author_name
'Parvez, Masood'
'Hunt, Ian R.'
'Keay, Brian A.'
_publ_section_title
;
 2-Phenylcyclohexyl 3-furancarboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o802
_journal_page_last               o803
_journal_paper_doi               10.1107/S160053680101251X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H18 O3'
_chemical_formula_moiety         'C17 H18 O3'
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_name_common            'cyclohexyl furan carboxylate derivative'
_chemical_name_systematic
;
2-Phenyl-cyclohexyl-3-furan carboxylate
;
_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                90.00
_cell_angle_beta                 96.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5332(11)
_cell_length_b                   12.841(2)
_cell_length_c                   20.088(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1418.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .06
_diffrn_reflns_av_sigmaI/netI    .10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2796
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .22
_refine_diff_density_max         .19
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .165
_refine_ls_R_factor_gt           .050
_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)+(0.12P)²+0.066P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .221
_reflns_number_gt                1156
_reflns_number_total             2520
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200476
_cod_database_fobs_code          2200476
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_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 .0682(5) .06778(19) .83568(13) .0382(7) Uani d . 1 . . O
O2 -.3129(5) .0041(3) .83018(16) .0593(9) Uani d . 1 . . O
O3 .2568(6) -.1239(2) .99418(14) .0481(8) Uani d . 1 . . O
C1 .0150(7) .1301(3) .77534(18) .0332(9) Uani d . 1 . . C
H1 -.1455 .1658 .7755 .040 Uiso calc R 1 . . H
C2 .2193(7) .2100(3) .77882(19) .0333(9) Uani d . 1 . . C
H2 .3764 .1708 .7841 .040 Uiso calc R 1 . . H
C3 .2088(9) .2716(3) .7130(2) .0442(11) Uani d . 1 . . C
H3A .0614 .3159 .7082 .053 Uiso calc R 1 . . H
H3B .3525 .3179 .7146 .053 Uiso calc R 1 . . H
C4 .2040(9) .1998(3) .6523(2) .0494(12) Uani d . 1 . . C
H4A .1882 .2420 .6108 .059 Uiso calc R 1 . . H
H4B .3591 .1608 .6546 .059 Uiso calc R 1 . . H
C5 -.0062(9) .1235(4) .6498(2) .0489(12) Uani d . 1 . . C
H5A -.0023 .0762 .6111 .059 Uiso calc R 1 . . H
H5B -.1622 .1620 .6441 .059 Uiso calc R 1 . . H
C6 .0118(9) .0602(3) .7144(2) .0449(11) Uani d . 1 . . C
H6A -.1286 .0121 .7129 .054 Uiso calc R 1 . . H
H6B .1621 .0177 .7181 .054 Uiso calc R 1 . . H
C7 -.1048(7) .0057(3) .8557(2) .0354(9) Uani d . 1 . . C
C8 -.0029(7) -.0590(3) .91227(19) .0326(9) Uani d . 1 . . C
C9 -.1248(8) -.1363(3) .9471(2) .0397(10) Uani d . 1 . . C
H9 -.2898 -.1572 .9377 .048 Uiso calc R 1 . . H
C10 .0374(9) -.1733(3) .9952(2) .0458(11) Uani d . 1 . . C
H10 .0058 -.2265 1.0260 .055 Uiso calc R 1 . . H
C11 .2246(8) -.0548(3) .9426(2) .0402(10) Uani d . 1 . . C
H11 .3473 -.0097 .9299 .048 Uiso calc R 1 . . H
C12 .2197(7) .2814(3) .83913(18) .0317(9) Uani d . 1 . . C
C13 .0344(8) .3531(3) .8442(2) .0419(10) Uani d . 1 . . C
H13 -.0974 .3569 .8096 .050 Uiso calc R 1 . . H
C14 .0389(9) .4192(3) .8990(2) .0498(12) Uani d . 1 . . C
H14 -.0884 .4683 .9011 .060 Uiso calc R 1 . . H
C15 .2262(8) .4144(3) .9505(2) .0480(11) Uani d . 1 . . C
H15 .2285 .4594 .9881 .058 Uiso calc R 1 . . H
C16 .4103(9) .3429(3) .9462(2) .0491(12) Uani d . 1 . . C
H16 .5412 .3390 .9810 .059 Uiso calc R 1 . . H
C17 .4059(8) .2769(3) .8917(2) .0408(10) Uani d . 1 . . C
H17 .5328 .2275 .8901 .049 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 .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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 O1 C1 119.5(3) n
C11 O3 C10 105.9(3) n
O1 C1 C6 109.3(3) n
O1 C1 C2 104.7(3) n
C6 C1 C2 112.1(3) n
O1 C1 H1 110.2 n
C6 C1 H1 110.2 n
C2 C1 H1 110.2 n
C12 C2 C1 112.2(3) n
C12 C2 C3 111.8(3) n
C1 C2 C3 110.6(3) n
C12 C2 H2 107.3 n
C1 C2 H2 107.3 n
C3 C2 H2 107.3 n
C4 C3 C2 111.8(3) n
C4 C3 H3A 109.3 n
C2 C3 H3A 109.3 n
C4 C3 H3B 109.3 n
C2 C3 H3B 109.3 n
H3A C3 H3B 107.9 n
C5 C4 C3 111.1(4) n
C5 C4 H4A 109.4 n
C3 C4 H4A 109.4 n
C5 C4 H4B 109.4 n
C3 C4 H4B 109.4 n
H4A C4 H4B 108.0 n
C4 C5 C6 110.0(4) n
C4 C5 H5A 109.7 n
C6 C5 H5A 109.7 n
C4 C5 H5B 109.7 n
C6 C5 H5B 109.7 n
H5A C5 H5B 108.2 n
C1 C6 C5 111.4(3) n
C1 C6 H6A 109.4 n
C5 C6 H6A 109.4 n
C1 C6 H6B 109.4 n
C5 C6 H6B 109.4 n
H6A C6 H6B 108.0 n
O2 C7 O1 124.2(4) n
O2 C7 C8 125.7(4) n
O1 C7 C8 110.1(3) n
C11 C8 C9 106.1(4) n
C11 C8 C7 126.1(4) n
C9 C8 C7 127.7(4) n
C10 C9 C8 106.7(4) n
C10 C9 H9 126.6 n
C8 C9 H9 126.6 n
C9 C10 O3 110.4(4) n
C9 C10 H10 124.8 n
O3 C10 H10 124.8 n
C8 C11 O3 110.9(4) n
C8 C11 H11 124.5 n
O3 C11 H11 124.5 n
C17 C12 C13 117.5(4) n
C17 C12 C2 121.0(4) n
C13 C12 C2 121.6(4) n
C12 C13 C14 121.1(4) n
C12 C13 H13 119.5 n
C14 C13 H13 119.5 n
C15 C14 C13 120.8(4) n
C15 C14 H14 119.6 n
C13 C14 H14 119.6 n
C14 C15 C16 118.6(4) n
C14 C15 H15 120.7 n
C16 C15 H15 120.7 n
C15 C16 C17 120.7(4) n
C15 C16 H16 119.7 n
C17 C16 H16 119.7 n
C16 C17 C12 121.4(4) n
C16 C17 H17 119.3 n
C12 C17 H17 119.3 n
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 C7 . 1.342(5) n
O1 C1 . 1.454(4) n
O2 C7 . 1.207(5) n
O3 C11 . 1.360(5) n
O3 C10 . 1.372(5) n
C1 C6 . 1.517(6) n
C1 C2 . 1.523(6) n
C1 H1 . 1.0000 n
C2 C12 . 1.519(5) n
C2 C3 . 1.537(5) n
C2 H2 . 1.0000 n
C3 C4 . 1.527(6) n
C3 H3A . .9900 n
C3 H3B . .9900 n
C4 C5 . 1.517(6) n
C4 H4A . .9900 n
C4 H4B . .9900 n
C5 C6 . 1.524(6) n
C5 H5A . .9900 n
C5 H5B . .9900 n
C6 H6A . .9900 n
C6 H6B . .9900 n
C7 C8 . 1.467(5) n
C8 C11 . 1.336(6) n
C8 C9 . 1.428(5) n
C9 C10 . 1.330(6) n
C9 H9 . .9500 n
C10 H10 . .9500 n
C11 H11 . .9500 n
C12 C17 . 1.390(5) n
C12 C13 . 1.390(5) n
C13 C14 . 1.389(6) n
C13 H13 . .9500 n
C14 C15 . 1.380(6) n
C14 H14 . .9500 n
C15 C16 . 1.382(6) n
C15 H15 . .9500 n
C16 C17 . 1.382(6) n
C16 H16 . .9500 n
C17 H17 . .9500 n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C7 O1 C1 C6 -74.8(4) n
C7 O1 C1 C2 164.9(3) n
O1 C1 C2 C12 -62.7(4) n
C6 C1 C2 C12 178.9(3) n
O1 C1 C2 C3 171.6(3) n
C6 C1 C2 C3 53.3(4) n
C12 C2 C3 C4 -179.0(4) n
C1 C2 C3 C4 -53.2(5) n
C2 C3 C4 C5 56.0(5) n
C3 C4 C5 C6 -57.4(5) n
O1 C1 C6 C5 -171.7(3) n
C2 C1 C6 C5 -56.1(5) n
C4 C5 C6 C1 57.4(5) n
C1 O1 C7 O2 -6.8(6) n
C1 O1 C7 C8 172.9(3) n
O2 C7 C8 C11 -177.2(4) n
O1 C7 C8 C11 3.1(6) n
O2 C7 C8 C9 1.0(7) n
O1 C7 C8 C9 -178.6(3) n
C11 C8 C9 C10 -.4(5) n
C7 C8 C9 C10 -178.9(4) n
C8 C9 C10 O3 .6(5) n
C11 O3 C10 C9 -.6(5) n
C9 C8 C11 O3 .1(5) n
C7 C8 C11 O3 178.6(4) n
C10 O3 C11 C8 .3(5) n
C1 C2 C12 C17 111.8(4) n
C3 C2 C12 C17 -123.2(4) n
C1 C2 C12 C13 -67.8(4) n
C3 C2 C12 C13 57.2(5) n
C17 C12 C13 C14 1.5(6) n
C2 C12 C13 C14 -178.9(4) n
C12 C13 C14 C15 -1.0(6) n
C13 C14 C15 C16 .5(7) n
C14 C15 C16 C17 -.5(7) n
C15 C16 C17 C12 1.1(7) n
C13 C12 C17 C16 -1.6(6) n
C2 C12 C17 C16 178.8(4) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139064912
