#------------------------------------------------------------------------------
#$Date: 2022-10-24 12:13:29 +0300 (Mon, 24 Oct 2022) $
#$Revision: 278741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105961.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_8105961
loop_
_publ_author_name
'Pan, Jun'
'Jia, Guo-Kai'
'Liu, Fang'
'Chen, Xiao-Ming'
'Zhang, Xing-Yu'
_publ_section_title
;
 Crystal structure of 4-methoxyphenyl-3-phenylpropiolate, C16H12O3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1147
_journal_page_last               1148
_journal_paper_doi               10.1515/ncrs-2019-0279
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C16 H12 O3'
_chemical_formula_sum            'C16 H12 O3'
_chemical_formula_weight         252.26
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   3.9935(16)
_cell_length_b                   16.629(7)
_cell_length_c                   19.406(8)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.43
_cell_volume                     1288.7(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013) '
_computing_data_collection       '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 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14445
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.7727.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details
;
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+0.0438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1084
_cod_data_source_file            suppl_ncrs-2019-0279_suppl.cif
_cod_data_source_block           1903242_0m
_cod_database_code               8105961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.0581(5) 0.45567(9) 0.71069(8) 0.0831(6) Uani 1 1 d . . . . .
O2 O 0.3362(5) 0.47637(9) 0.61209(7) 0.0693(5) Uani 1 1 d . . . . .
O3 O 0.3527(4) 0.80804(9) 0.61734(8) 0.0717(5) Uani 1 1 d . . . . .
C1 C 0.2742(6) 0.16495(12) 0.54743(10) 0.0564(5) Uani 1 1 d . . . . .
H1 H 0.364233 0.200526 0.515431 0.068 Uiso 1 1 calc R . . . .
C2 C 0.2484(6) 0.08498(13) 0.53169(11) 0.0654(6) Uani 1 1 d . . . . .
H2 H 0.321996 0.066373 0.489106 0.078 Uiso 1 1 calc R . . . .
C3 C 0.1146(7) 0.03219(14) 0.57838(12) 0.0695(7) Uani 1 1 d . . . . .
H3 H 0.094768 -0.021968 0.567150 0.083 Uiso 1 1 calc R . . . .
C4 C 0.0102(6) 0.05892(13) 0.64145(12) 0.0681(6) Uani 1 1 d . . . . .
H4 H -0.075234 0.022672 0.673434 0.082 Uiso 1 1 calc R . . . .
C5 C 0.0310(5) 0.13927(13) 0.65771(10) 0.0585(5) Uani 1 1 d . . . . .
H5 H -0.045932 0.157453 0.700178 0.070 Uiso 1 1 calc R . . . .
C6 C 0.1665(5) 0.19318(11) 0.61096(9) 0.0492(4) Uani 1 1 d . . . . .
C7 C 0.1872(6) 0.27691(12) 0.62753(10) 0.0569(5) Uani 1 1 d . . . . .
C8 C 0.1999(6) 0.34677(12) 0.64120(11) 0.0641(6) Uani 1 1 d . . . . .
C9 C 0.1870(6) 0.43072(12) 0.65996(10) 0.0582(5) Uani 1 1 d . . . . .
C10 C 0.3325(6) 0.56091(12) 0.61879(10) 0.0546(5) Uani 1 1 d . . . . .
C11 C 0.2015(6) 0.60363(14) 0.56481(10) 0.0600(5) Uani 1 1 d . . . . .
H6 H 0.107468 0.576865 0.527453 0.072 Uiso 1 1 calc R . . . .
C12 C 0.2098(6) 0.68617(13) 0.56611(10) 0.0609(5) Uani 1 1 d . . . . .
H7 H 0.118952 0.715420 0.529794 0.073 Uiso 1 1 calc R . . . .
C13 C 0.3528(5) 0.72575(12) 0.62125(10) 0.0521(5) Uani 1 1 d . . . . .
C14 C 0.4847(6) 0.68230(12) 0.67511(10) 0.0549(5) Uani 1 1 d . . . . .
H8 H 0.580232 0.708897 0.712397 0.066 Uiso 1 1 calc R . . . .
C15 C 0.4755(6) 0.59918(12) 0.67399(10) 0.0555(5) Uani 1 1 d . . . . .
H9 H 0.565233 0.569610 0.710236 0.067 Uiso 1 1 calc R . . . .
C16 C 0.5085(7) 0.85106(13) 0.67193(14) 0.0819(7) Uani 1 1 d . . . . .
H10 H 0.499909 0.907662 0.662337 0.123 Uiso 1 1 calc GR . . . .
H11 H 0.737765 0.834378 0.676002 0.123 Uiso 1 1 calc GR . . . .
H12 H 0.392982 0.840201 0.714300 0.123 Uiso 1 1 calc GR . . . .
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
C9 O2 C10 119.71(15) . .
C13 O3 C16 117.46(17) . .
C2 C1 C6 120.25(18) . .
C1 C2 C3 120.3(2) . .
C4 C3 C2 120.2(2) . .
C3 C4 C5 120.2(2) . .
C4 C5 C6 120.12(19) . .
C1 C6 C7 120.70(17) . .
C5 C6 C1 118.96(18) . .
C5 C6 C7 120.32(18) . .
C8 C7 C6 179.1(2) . .
C7 C8 C9 175.2(2) . .
O1 C9 O2 124.79(18) . .
O1 C9 C8 124.3(2) . .
O2 C9 C8 110.92(18) . .
C11 C10 O2 116.75(17) . .
C11 C10 C15 121.07(19) . .
C15 C10 O2 122.00(18) . .
C10 C11 C12 119.69(19) . .
C11 C12 C13 120.05(19) . .
O3 C13 C12 115.67(18) . .
O3 C13 C14 124.52(18) . .
C14 C13 C12 119.81(18) . .
C13 C14 C15 120.20(19) . .
C10 C15 C14 119.17(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.186(2) .
O2 C9 1.340(3) .
O2 C10 1.412(2) .
O3 C13 1.370(2) .
O3 C16 1.422(3) .
C1 C2 1.368(3) .
C1 C6 1.388(3) .
C2 C3 1.370(3) .
C3 C4 1.367(3) .
C4 C5 1.376(3) .
C5 C6 1.385(3) .
C6 C7 1.431(3) .
C7 C8 1.193(3) .
C8 C9 1.444(3) .
C10 C11 1.369(3) .
C10 C15 1.371(3) .
C11 C12 1.373(3) .
C12 C13 1.380(3) .
C13 C14 1.375(3) .
C14 C15 1.383(3) .
