#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/50/2215030.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_2215030
loop_
_publ_author_name
'B. Thimme Gowda'
'Sabine Foro'
'K. S. Babitha'
'Hartmut Fuess'
_publ_section_title
;
 4-Methylphenyl 4-methylbenzoate
;
_journal_coeditor_code           BT2484
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3867
_journal_page_last               o3867
_journal_paper_doi               10.1107/S1600536807040743
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 O2'
_chemical_formula_moiety         'C15 H14 O2'
_chemical_formula_sum            'C15 H14 O2'
_chemical_formula_weight         226.26
_chemical_name_common            'p-Methylphenyl p-methylbenzoate'
_chemical_name_systematic
;
4-Methylphenyl 4-methylbenzoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1130(10)
_cell_length_b                   7.6390(10)
_cell_length_c                   26.510(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      3.35
_cell_volume                     1232.4(3)
_computing_cell_refinement       'CAD-4-PC Software (Enraf--Nonius, 1996)'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3680
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.148
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0446
_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)+(0.0792P)²+0.2337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                1858
_reflns_number_total             2202
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2484.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215030
_cod_database_fobs_code          2215030
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_type_symbol
_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
C C1 0.6081(3) 0.8160(2) 0.12177(6) 0.0558(4) Uani d . 1
C C2 0.7010(3) 0.7320(3) 0.08374(7) 0.0662(5) Uani d . 1
H H2 0.846(3) 0.682(3) 0.0905(7) 0.079 Uiso d . 1
C C3 0.5881(3) 0.7227(3) 0.03619(7) 0.0666(5) Uani d . 1
H H3 0.655(3) 0.661(3) 0.0092(7) 0.080 Uiso d . 1
C C4 0.3811(3) 0.7961(2) 0.02643(6) 0.0588(4) Uani d . 1
C C5 0.2931(3) 0.8796(2) 0.06581(7) 0.0638(5) Uani d . 1
H H5 0.145(3) 0.932(3) 0.0617(7) 0.077 Uiso d . 1
C C6 0.4036(3) 0.8908(2) 0.11347(7) 0.0628(4) Uani d . 1
H H6 0.345(3) 0.951(3) 0.1414(8) 0.075 Uiso d . 1
C C7 0.8771(2) 0.93572(19) 0.18165(6) 0.0494(4) Uani d . 1
C C8 0.9683(2) 0.92623(18) 0.23520(5) 0.0472(4) Uani d . 1
C C9 0.8641(3) 0.8382(2) 0.27175(6) 0.0549(4) Uani d . 1
H H9 0.724(3) 0.782(2) 0.2616(6) 0.066 Uiso d . 1
C C10 0.9581(3) 0.8317(2) 0.32113(6) 0.0575(4) Uani d . 1
H H10 0.888(3) 0.768(3) 0.3452(7) 0.069 Uiso d . 1
C C11 1.1604(3) 0.90905(19) 0.33506(6) 0.0525(4) Uani d . 1
C C12 1.2617(3) 0.9984(2) 0.29839(6) 0.0593(4) Uani d . 1
H H12 1.408(3) 1.054(2) 0.3062(7) 0.071 Uiso d . 1
C C13 1.1678(3) 1.0089(2) 0.24920(6) 0.0564(4) Uani d . 1
H H13 1.236(3) 1.078(2) 0.2247(7) 0.068 Uiso d . 1
C C14 0.2563(4) 0.7841(3) -0.02516(7) 0.0833(6) Uani d . 1
H H14A 0.2982 0.6794 -0.0418 0.100 Uiso calc R 1
H H14B 0.2896 0.8842 -0.0450 0.100 Uiso calc R 1
H H14C 0.1014 0.7812 -0.0217 0.100 Uiso calc R 1
C C15 1.2671(3) 0.8948(3) 0.38833(6) 0.0701(5) Uani d . 1
H H15A 1.2080 0.7957 0.4047 0.084 Uiso calc R 1
H H15B 1.2387 0.9994 0.4067 0.084 Uiso calc R 1
H H15C 1.4228 0.8802 0.3876 0.084 Uiso calc R 1
O O1 0.7127(2) 0.81850(16) 0.17135(4) 0.0690(4) Uani d . 1
O O2 0.93656(18) 1.03321(16) 0.15041(4) 0.0649(4) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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 C1 C6 120.92(15)
C2 C1 O1 120.89(15)
C6 C1 O1 118.06(15)
C1 C2 C3 119.48(16)
C1 C2 H2 119.2(11)
C3 C2 H2 121.3(11)
C2 C3 C4 121.23(17)
C2 C3 H3 119.0(12)
C4 C3 H3 119.8(12)
C5 C4 C3 117.49(15)
C5 C4 C14 121.14(16)
C3 C4 C14 121.37(17)
C4 C5 C6 122.13(16)
C4 C5 H5 121.6(11)
C6 C5 H5 116.3(11)
C1 C6 C5 118.75(16)
C1 C6 H6 118.3(12)
C5 C6 H6 122.9(12)
O2 C7 O1 122.71(14)
O2 C7 C8 125.78(14)
O1 C7 C8 111.52(12)
C9 C8 C13 118.92(14)
C9 C8 C7 122.70(13)
C13 C8 C7 118.38(13)
C10 C9 C8 120.25(14)
C10 C9 H9 121.6(10)
C8 C9 H9 118.1(10)
C9 C10 C11 121.17(15)
C9 C10 H10 119.2(11)
C11 C10 H10 119.5(11)
C12 C11 C10 118.06(14)
C12 C11 C15 120.90(15)
C10 C11 C15 121.04(15)
C13 C12 C11 121.40(15)
C13 C12 H12 117.3(11)
C11 C12 H12 121.2(11)
C12 C13 C8 120.15(15)
C12 C13 H13 120.2(11)
C8 C13 H13 119.6(11)
C4 C14 H14A 109.5
C4 C14 H14B 109.5
H14A C14 H14B 109.5
C4 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
C11 C15 H15A 109.5
C11 C15 H15B 109.5
H15A C15 H15B 109.5
C11 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
C7 O1 C1 117.42(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.364(2)
C1 C6 1.374(2)
C1 O1 1.4062(18)
C2 C3 1.381(2)
C2 H2 0.968(19)
C3 C4 1.386(2)
C3 H3 0.98(2)
C4 C5 1.375(2)
C4 C14 1.505(2)
C5 C6 1.378(2)
C5 H5 0.99(2)
C6 H6 0.97(2)
C7 O2 1.1957(18)
C7 O1 1.3547(18)
C7 C8 1.477(2)
C8 C9 1.383(2)
C8 C13 1.392(2)
C9 C10 1.380(2)
C9 H9 0.971(18)
C10 C11 1.389(2)
C10 H10 0.935(18)
C11 C12 1.381(2)
C11 C15 1.503(2)
C12 C13 1.377(2)
C12 H12 0.994(19)
C13 H13 0.962(18)
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600
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
C6 C1 C2 C3 0.2(3)
O1 C1 C2 C3 176.04(16)
C1 C2 C3 C4 -0.5(3)
C2 C3 C4 C5 0.4(3)
C2 C3 C4 C14 -179.18(18)
C3 C4 C5 C6 -0.2(3)
C14 C4 C5 C6 179.43(17)
C2 C1 C6 C5 0.0(3)
O1 C1 C6 C5 -175.92(15)
C4 C5 C6 C1 0.0(3)
O2 C7 C8 C9 166.01(15)
O1 C7 C8 C9 -13.8(2)
O2 C7 C8 C13 -14.3(2)
O1 C7 C8 C13 165.92(13)
C13 C8 C9 C10 -0.5(2)
C7 C8 C9 C10 179.20(14)
C8 C9 C10 C11 -1.6(3)
C9 C10 C11 C12 2.3(2)
C9 C10 C11 C15 -177.20(16)
C10 C11 C12 C13 -1.0(2)
C15 C11 C12 C13 178.51(16)
C11 C12 C13 C8 -1.1(3)
C9 C8 C13 C12 1.8(2)
C7 C8 C13 C12 -177.92(14)
O2 C7 O1 C1 -1.0(2)
C8 C7 O1 C1 178.81(13)
C2 C1 O1 C7 80.2(2)
C6 C1 O1 C7 -103.85(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9981040
2 PubChem 11806375
