#------------------------------------------------------------------------------
#$Date: 2023-07-03 10:24:39 +0300 (Mon, 03 Jul 2023) $
#$Revision: 284752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/74/8107427.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8107427
loop_
_publ_author_name
'Sun, Shixiong'
'Zhao, Benbo'
'Deng, Ping'
'Cheng, Yuan'
_publ_section_title
;
 Crystal structure of 1-(4-methoxyphenyl)-2-phenoxyethan-1-one, C15H14O3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              317
_journal_page_last               318
_journal_paper_doi               10.1515/ncrs-2022-0595
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C15 H14 O3'
_chemical_formula_sum            'C15 H14 O3'
_chemical_formula_weight         242.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 101.128(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5859(10)
_cell_length_b                   24.818(4)
_cell_length_c                   9.3393(15)
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.37
_cell_volume                     1270.4(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.641
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0346 after correction.
The Ratio of minimum to maximum transmission is 0.8911.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+0.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1654
_reflns_number_total             2238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0595_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107427
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1146(3) 0.21897(6) 0.37365(17) 0.0679(5) Uani 1 1 d . . . . .
O2 O 0.5252(3) 0.25338(6) 0.54377(15) 0.0743(5) Uani 1 1 d . . . . .
O3 O 1.0305(3) 0.45265(6) 0.30063(17) 0.0743(5) Uani 1 1 d . . . . .
C1 C 0.3987(4) 0.15403(7) 0.3038(2) 0.0571(5) Uani 1 1 d . . . . .
H1 H 0.4855 0.1804 0.2649 0.069 Uiso 1 1 calc R . . . .
C2 C 0.4640(4) 0.10018(9) 0.2986(2) 0.0711(6) Uani 1 1 d . . . . .
H2 H 0.5943 0.0907 0.2551 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3401(6) 0.06109(10) 0.3564(3) 0.0903(9) Uani 1 1 d . . . . .
H3 H 0.3845 0.0251 0.3518 0.108 Uiso 1 1 calc R . . . .
C4 C 0.1504(6) 0.07529(11) 0.4209(3) 0.0981(10) Uani 1 1 d . . . . .
H4 H 0.0662 0.0487 0.4610 0.118 Uiso 1 1 calc R . . . .
C5 C 0.0811(4) 0.12833(10) 0.4277(3) 0.0776(7) Uani 1 1 d . . . . .
H5 H -0.0479 0.1374 0.4728 0.093 Uiso 1 1 calc R . . . .
C6 C 0.2043(4) 0.16796(8) 0.3672(2) 0.0537(5) Uani 1 1 d . . . . .
C7 C 0.2403(4) 0.26231(7) 0.3223(2) 0.0548(5) Uani 1 1 d . . . . .
H7A H 0.1327 0.2933 0.3044 0.066 Uiso 1 1 calc R . . . .
H7B H 0.2841 0.2522 0.2304 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4683(4) 0.27776(7) 0.4295(2) 0.0493(5) Uani 1 1 d . . . . .
C9 C 0.6146(3) 0.32386(6) 0.39454(18) 0.0431(4) Uani 1 1 d . . . . .
C10 C 0.5666(4) 0.35008(7) 0.2603(2) 0.0504(5) Uani 1 1 d . . . . .
H10 H 0.4376 0.3387 0.1883 0.060 Uiso 1 1 calc R . . . .
C11 C 0.7089(4) 0.39279(7) 0.2334(2) 0.0559(5) Uani 1 1 d . . . . .
H11 H 0.6748 0.4101 0.1434 0.067 Uiso 1 1 calc R . . . .
C12 C 0.9021(4) 0.41018(7) 0.3388(2) 0.0505(5) Uani 1 1 d . . . . .
C13 C 0.9522(4) 0.38463(7) 0.4725(2) 0.0547(5) Uani 1 1 d . . . . .
H13 H 1.0814 0.3962 0.5443 0.066 Uiso 1 1 calc R . . . .
C14 C 0.8095(4) 0.34197(7) 0.4987(2) 0.0524(5) Uani 1 1 d . . . . .
H14 H 0.8446 0.3248 0.5888 0.063 Uiso 1 1 calc R . . . .
C15 C 1.2437(4) 0.46947(9) 0.4003(3) 0.0830(8) Uani 1 1 d . . . . .
H15A H 1.3190 0.4988 0.3586 0.125 Uiso 1 1 calc GR . . . .
H15B H 1.3561 0.4399 0.4197 0.125 Uiso 1 1 calc GR . . . .
H15C H 1.1994 0.4810 0.4898 0.125 Uiso 1 1 calc GR . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 O1 C7 118.54(14) . .
C12 O3 C15 118.19(18) . .
C2 C1 H1 120.3 . .
C6 C1 H1 120.3 . .
C6 C1 C2 119.39(19) . .
C1 C2 H2 119.5 . .
C3 C2 C1 121.0(2) . .
C3 C2 H2 119.5 . .
C2 C3 H3 120.4 . .
C2 C3 C4 119.3(2) . .
C4 C3 H3 120.4 . .
C3 C4 H4 119.4 . .
C3 C4 C5 121.1(2) . .
C5 C4 H4 119.4 . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.7(3) . .
C6 C5 H5 120.2 . .
O1 C6 C1 125.27(16) . .
O1 C6 C5 115.2(2) . .
C1 C6 C5 119.5(2) . .
O1 C7 H7A 109.2 . .
O1 C7 H7B 109.2 . .
O1 C7 C8 112.20(16) . .
H7A C7 H7B 107.9 . .
C8 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
O2 C8 C7 120.02(17) . .
O2 C8 C9 121.19(18) . .
C9 C8 C7 118.76(16) . .
C10 C9 C8 122.84(17) . .
C14 C9 C8 119.20(16) . .
C14 C9 C10 117.96(16) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.44(18) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.64(17) . .
C12 C11 H11 119.7 . .
O3 C12 C11 115.75(17) . .
O3 C12 C13 124.57(19) . .
C13 C12 C11 119.68(17) . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.40(18) . .
C14 C13 H13 120.3 . .
C9 C14 H14 119.1 . .
C13 C14 C9 121.88(17) . .
C13 C14 H14 119.1 . .
O3 C15 H15A 109.5 . .
O3 C15 H15B 109.5 . .
O3 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C6 1.367(2) .
O1 C7 1.418(2) .
O2 C8 1.214(2) .
O3 C12 1.361(2) .
O3 C15 1.425(3) .
C1 H1 0.9300 .
C1 C2 1.389(3) .
C1 C6 1.378(3) .
C2 H2 0.9300 .
C2 C3 1.362(4) .
C3 H3 0.9300 .
C3 C4 1.363(4) .
C4 H4 0.9300 .
C4 C5 1.377(4) .
C5 H5 0.9300 .
C5 C6 1.382(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.510(3) .
C8 C9 1.479(2) .
C9 C10 1.392(2) .
C9 C14 1.388(3) .
C10 H10 0.9300 .
C10 C11 1.377(3) .
C11 H11 0.9300 .
C11 C12 1.382(3) .
C12 C13 1.381(3) .
C13 H13 0.9300 .
C13 C14 1.375(3) .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
