#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052113.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_7052113
loop_
_publ_author_name
'Lyudmila G. Kuz'mina'
'Artem I. Vedernikov'
'Natalia A. Lobova'
'Andrei V. Churakov'
'Judith A. K. Howard'
'Michael V. Alfimov'
'Sergey P. Gromov'
_publ_section_title
;
 4-Styrylquinolines: synthesis and study of [2 + 2]-photocycloaddition
 reactions in thin films and single crystals
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              980
_journal_paper_doi               10.1039/b615056j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C38 H34 N2 O4'
_chemical_formula_sum            'C38 H34 N2 O4'
_chemical_formula_weight         582.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.282(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9855(12)
_cell_length_b                   10.8828(12)
_cell_length_c                   12.2120(13)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      21.863
_cell_measurement_theta_min      2.649
_cell_volume                     1444.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11297
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0690
_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)+(0.0585P)²+0.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2535
_reflns_number_total             3752
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b615056j.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 2(1)/c 1'
_cod_database_code               7052113
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
O1 O 0.57384(14) 1.10315(15) 0.09818(13) 0.0265(4) Uani 1 1 d . . .
O2 O 0.49495(13) 0.97497(14) 0.25222(13) 0.0235(4) Uani 1 1 d . . .
N1 N 0.91617(16) 0.89496(17) 0.09581(14) 0.0219(4) Uani 1 1 d . . .
C1 C 1.0177(2) 0.9475(2) 0.14436(18) 0.0221(5) Uani 1 1 d . . .
C2 C 1.05550(19) 0.9508(2) 0.25987(17) 0.0188(5) Uani 1 1 d . . .
C3 C 0.98779(18) 0.89198(18) 0.33010(16) 0.0158(4) Uani 1 1 d . . .
C4 C 0.88581(18) 0.81957(18) 0.27926(16) 0.0152(4) Uani 1 1 d . . .
C5 C 0.81643(18) 0.74182(19) 0.34005(18) 0.0173(4) Uani 1 1 d . . .
C6 C 0.7115(2) 0.6864(2) 0.29033(18) 0.0209(5) Uani 1 1 d . . .
C7 C 0.6686(2) 0.7077(2) 0.17792(18) 0.0213(5) Uani 1 1 d . . .
C8 C 0.7361(2) 0.7775(2) 0.11605(18) 0.0205(5) Uani 1 1 d . . .
C9 C 0.84883(18) 0.83110(19) 0.16363(17) 0.0173(4) Uani 1 1 d . . .
C10 C 1.00107(18) 0.91263(19) 0.45308(16) 0.0157(4) Uani 1 1 d . . .
C11 C 0.89726(18) 1.00057(19) 0.49003(17) 0.0161(4) Uani 1 1 d . . .
C12 C 0.80617(18) 1.05147(19) 0.39661(17) 0.0164(4) Uani 1 1 d . . .
C13 C 0.84147(19) 1.13024(19) 0.31777(17) 0.0181(4) Uani 1 1 d . . .
C14 C 0.76589(19) 1.1511(2) 0.21744(18) 0.0197(5) Uani 1 1 d . . .
C15 C 0.65204(19) 1.0947(2) 0.19629(18) 0.0210(5) Uani 1 1 d . . .
C16 C 0.61066(18) 1.02300(19) 0.27892(18) 0.0183(5) Uani 1 1 d . . .
C17 C 0.68746(19) 1.00179(19) 0.37744(17) 0.0175(4) Uani 1 1 d . . .
C18 C 0.6274(3) 1.1402(3) 0.0031(2) 0.0331(6) Uani 1 1 d . . .
C19 C 0.4498(2) 0.8995(2) 0.3335(2) 0.0293(6) Uani 1 1 d . . .
H1A H 1.066(2) 0.990(2) 0.0970(18) 0.019(6) Uiso 1 1 d . . .
H2A H 1.125(2) 1.000(2) 0.2906(19) 0.027(6) Uiso 1 1 d . . .
H5A H 0.843(2) 0.726(2) 0.415(2) 0.028(6) Uiso 1 1 d . . .
H6A H 0.666(2) 0.635(2) 0.3314(19) 0.021(6) Uiso 1 1 d . . .
H7A H 0.592(2) 0.674(2) 0.144(2) 0.037(7) Uiso 1 1 d . . .
H8A H 0.710(2) 0.793(2) 0.044(2) 0.022(6) Uiso 1 1 d . . .
H10A H 0.999(2) 0.831(2) 0.4931(19) 0.021(6) Uiso 1 1 d . . .
H11A H 0.853(2) 0.958(2) 0.5392(18) 0.017(6) Uiso 1 1 d . . .
H13A H 0.920(2) 1.1664(19) 0.3300(17) 0.015(5) Uiso 1 1 d . . .
H14A H 0.793(2) 1.201(2) 0.159(2) 0.030(7) Uiso 1 1 d . . .
H17A H 0.658(2) 0.947(2) 0.4303(19) 0.026(6) Uiso 1 1 d . . .
H18A H 0.565(2) 1.119(2) -0.056(2) 0.031(7) Uiso 1 1 d . . .
H18B H 0.704(3) 1.093(3) -0.003(2) 0.045(8) Uiso 1 1 d . . .
H18C H 0.650(2) 1.229(2) 0.0051(19) 0.024(6) Uiso 1 1 d . . .
H19A H 0.501(2) 0.825(2) 0.351(2) 0.027(6) Uiso 1 1 d . . .
H19B H 0.449(2) 0.955(2) 0.408(2) 0.032(7) Uiso 1 1 d . . .
H19C H 0.362(3) 0.877(3) 0.306(2) 0.046(8) Uiso 1 1 d . . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C15 O1 C18 116.59(18) . . ?
C16 O2 C19 117.16(17) . . ?
C1 N1 C9 116.26(18) . . ?
N1 C1 C2 124.7(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 116.44(18) . . ?
C2 C3 C10 124.82(19) . . ?
C4 C3 C10 118.10(18) . . ?
C9 C4 C5 118.41(18) . . ?
C9 C4 C3 118.43(18) . . ?
C5 C4 C3 123.09(18) . . ?
C6 C5 C4 120.9(2) . . ?
C5 C6 C7 120.4(2) . . ?
C8 C7 C6 120.0(2) . . ?
C7 C8 C9 121.0(2) . . ?
N1 C9 C8 118.38(18) . . ?
N1 C9 C4 122.86(18) . . ?
C8 C9 C4 118.73(19) . . ?
C3 C10 C11 119.92(17) . 3_776 ?
C3 C10 C11 113.55(16) . . ?
C11 C10 C11 90.34(15) 3_776 . ?
C12 C11 C10 118.14(18) . 3_776 ?
C12 C11 C10 115.29(17) . . ?
C10 C11 C10 89.66(15) 3_776 . ?
C13 C12 C17 118.02(19) . . ?
C13 C12 C11 122.04(18) . . ?
C17 C12 C11 118.99(19) . . ?
C12 C13 C14 121.32(19) . . ?
C15 C14 C13 119.9(2) . . ?
O1 C15 C14 124.6(2) . . ?
O1 C15 C16 116.00(18) . . ?
C14 C15 C16 119.37(19) . . ?
O2 C16 C17 124.8(2) . . ?
O2 C16 C15 115.28(18) . . ?
C17 C16 C15 119.84(19) . . ?
C16 C17 C12 121.1(2) . . ?
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
O1 C15 1.373(2) . ?
O1 C18 1.433(3) . ?
O2 C16 1.370(2) . ?
O2 C19 1.430(3) . ?
N1 C1 1.316(3) . ?
N1 C9 1.376(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.372(3) . ?
C3 C4 1.436(3) . ?
C3 C10 1.505(3) . ?
C4 C9 1.418(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.363(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.364(3) . ?
C8 C9 1.415(3) . ?
C10 C11 1.549(3) 3_776 ?
C10 C11 1.603(3) . ?
C11 C12 1.510(3) . ?
C11 C10 1.549(3) 3_776 ?
C12 C13 1.386(3) . ?
C12 C17 1.400(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.386(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102327508
