#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:07:03 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242598.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_7242598
loop_
_publ_author_name
'Zia, Mehwash'
'Hameed, Shahid'
'Frontera, Antonio'
'Irran, Elisabeth'
'Naseer, Muhammad Moazzam'
_publ_section_title
;
 Understanding the planar conformations in diarylsubstituted heteroarenes:
 structural and theoretical insights
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3144
_journal_page_last               3151
_journal_paper_doi               10.1039/D1CE00354B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.260(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3261(3)
_cell_length_b                   15.5298(4)
_cell_length_c                   8.0963(2)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4760
_cell_measurement_theta_min      4.0190
_cell_volume                     1373.86(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8343
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.05
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2197
_reflns_number_total             2480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00354b2.cif
_cod_data_source_block           cu-2886
_cod_depositor_comments
'Adding full bibliography for 7242597--7242602.cif.'
_cod_original_cell_volume        1373.87(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7242598
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.90458(9) 0.51767(6) 0.18496(12) 0.0243(2) Uani 1 1 d . . .
N2 N 0.72351(9) 0.60024(7) 0.08042(12) 0.0261(2) Uani 1 1 d . . .
O1 O 1.10458(8) 0.43654(6) 0.29488(11) 0.0299(2) Uani 1 1 d . . .
H1 H 1.0436(18) 0.4766(13) 0.235(2) 0.062(5) Uiso 1 1 d . . .
O2 O 0.49478(7) 0.45399(6) 0.30812(11) 0.0315(2) Uani 1 1 d . . .
C1 C 0.83817(11) 0.57968(8) 0.09037(14) 0.0257(3) Uani 1 1 d . . .
H1A H 0.8780 0.6129 0.0223 0.031 Uiso 1 1 calc R . .
C2 C 0.84980(10) 0.47125(7) 0.28483(14) 0.0216(2) Uani 1 1 d . . .
C3 C 0.72838(10) 0.48774(8) 0.28137(15) 0.0239(3) Uani 1 1 d . . .
H3A H 0.6888 0.4549 0.3501 0.029 Uiso 1 1 calc R . .
C4 C 0.66575(10) 0.55281(7) 0.17632(14) 0.0232(3) Uani 1 1 d . . .
C5 C 0.92510(10) 0.40467(7) 0.39469(14) 0.0216(3) Uani 1 1 d . . .
C6 C 1.04858(10) 0.39107(7) 0.39497(14) 0.0229(3) Uani 1 1 d . . .
C7 C 1.11759(11) 0.32820(8) 0.50072(14) 0.0261(3) Uani 1 1 d . . .
H7A H 1.2005 0.3194 0.5004 0.031 Uiso 1 1 calc R . .
C8 C 1.06699(11) 0.27873(8) 0.60552(15) 0.0272(3) Uani 1 1 d . . .
H8A H 1.1149 0.2359 0.6764 0.033 Uiso 1 1 calc R . .
C9 C 0.94563(11) 0.29141(8) 0.60782(15) 0.0287(3) Uani 1 1 d . . .
H9A H 0.9106 0.2575 0.6803 0.034 Uiso 1 1 calc R . .
C10 C 0.87686(11) 0.35344(8) 0.50436(15) 0.0260(3) Uani 1 1 d . . .
H10A H 0.7943 0.3619 0.5071 0.031 Uiso 1 1 calc R . .
C11 C 0.53666(10) 0.57787(8) 0.16232(15) 0.0252(3) Uani 1 1 d . . .
C12 C 0.45393(10) 0.52963(8) 0.22875(14) 0.0251(3) Uani 1 1 d . . .
C13 C 0.33524(11) 0.55929(9) 0.21169(16) 0.0297(3) Uani 1 1 d . . .
H13A H 0.2806 0.5269 0.2584 0.036 Uiso 1 1 calc R . .
C14 C 0.29655(12) 0.63582(9) 0.12692(19) 0.0385(3) Uani 1 1 d . . .
H14A H 0.2156 0.6558 0.1163 0.046 Uiso 1 1 calc R . .
C15 C 0.37514(13) 0.68325(9) 0.0576(2) 0.0445(4) Uani 1 1 d . . .
H15A H 0.3481 0.7352 -0.0023 0.053 Uiso 1 1 calc R . .
C16 C 0.49333(12) 0.65435(9) 0.07616(18) 0.0360(3) Uani 1 1 d . . .
H16A H 0.5469 0.6875 0.0289 0.043 Uiso 1 1 calc R . .
C17 C 0.40917(11) 0.39902(9) 0.35893(17) 0.0326(3) Uani 1 1 d . . .
H17A H 0.4512 0.3470 0.4129 0.049 Uiso 1 1 calc R . .
H17B H 0.3438 0.3829 0.2580 0.049 Uiso 1 1 calc R . .
H17C H 0.3739 0.4295 0.4407 0.049 Uiso 1 1 calc R . .
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'
N N 0.0311 0.0180 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 116.82(10) . . ?
C1 N2 C4 116.67(10) . . ?
C12 O2 C17 118.61(9) . . ?
N2 C1 N1 127.43(11) . . ?
N1 C2 C3 119.81(11) . . ?
N1 C2 C5 116.76(10) . . ?
C3 C2 C5 123.43(10) . . ?
C4 C3 C2 119.26(11) . . ?
N2 C4 C3 119.99(11) . . ?
N2 C4 C11 115.24(10) . . ?
C3 C4 C11 124.75(10) . . ?
C10 C5 C6 117.60(11) . . ?
C10 C5 C2 121.14(10) . . ?
C6 C5 C2 121.26(10) . . ?
O1 C6 C7 117.27(10) . . ?
O1 C6 C5 122.74(10) . . ?
C7 C6 C5 119.99(10) . . ?
C8 C7 C6 120.81(11) . . ?
C7 C8 C9 120.11(11) . . ?
C10 C9 C8 119.55(11) . . ?
C9 C10 C5 121.94(11) . . ?
C16 C11 C12 117.34(11) . . ?
C16 C11 C4 117.95(11) . . ?
C12 C11 C4 124.71(11) . . ?
O2 C12 C13 122.12(11) . . ?
O2 C12 C11 117.44(10) . . ?
C13 C12 C11 120.44(11) . . ?
C14 C13 C12 120.28(12) . . ?
C15 C14 C13 120.32(12) . . ?
C16 C15 C14 119.42(13) . . ?
C15 C16 C11 122.18(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3328(16) . ?
N1 C2 1.3500(14) . ?
N2 C1 1.3190(15) . ?
N2 C4 1.3568(15) . ?
O1 C6 1.3520(14) . ?
O2 C12 1.3604(15) . ?
O2 C17 1.4310(14) . ?
C2 C3 1.3918(16) . ?
C2 C5 1.4793(16) . ?
C3 C4 1.3893(17) . ?
C4 C11 1.4881(16) . ?
C5 C10 1.4055(16) . ?
C5 C6 1.4139(16) . ?
C6 C7 1.3947(17) . ?
C7 C8 1.3763(17) . ?
C8 C9 1.3935(17) . ?
C9 C10 1.3758(17) . ?
C11 C16 1.3992(18) . ?
C11 C12 1.4120(17) . ?
C12 C13 1.3931(17) . ?
C13 C14 1.3846(19) . ?
C14 C15 1.383(2) . ?
C15 C16 1.3821(19) . ?
