Photochemical reactivity of diarylethenes: effects of carboxyl group derivatives.
Sergeeva, Ekaterina S.; Faizdrakhmanova, Anna A.; Vologzhanina, Anna V.; Ushakov, Igor A.; Anisimov, Aleksei A.; Dorovatovskii, Pavel V.; Tikhonov, Nikolay I.; Lvov, Andrey G.; Organic & biomolecular chemistry 24 (2026) 1683–1689; doi:10.1039/d5ob01693b

data_7160935
_publ_section_title
;
 Photochemical reactivity of diarylethenes: effects of carboxyl group
 derivatives.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1683
_journal_page_last               1689
_journal_paper_doi               10.1039/d5ob01693b
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C18 H14 O5'
_chemical_formula_sum            'C18 H14 O5'
_chemical_formula_weight         310.309
_chemical_melting_point          448
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-25 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.32(3)
_cell_angle_beta                 95.25(3)
_cell_angle_gamma                101.42(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6200(15)
_cell_length_b                   7.8600(16)
_cell_length_c                   13.160(3)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.342
_cell_measurement_theta_min      1.356
_cell_volume                     740.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Rayonix SX 165 area detector'
_diffrn_measured_fraction_theta_full 0.9896
_diffrn_measured_fraction_theta_max 0.9883
_diffrn_measurement_device       'Rayonix CCD'
_diffrn_measurement_device_type  'Marexperts dtb goniostat'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75270
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.9896
_diffrn_reflns_Laue_measured_fraction_max 0.9883
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12597
_diffrn_reflns_point_group_measured_fraction_full 0.9896
_diffrn_reflns_point_group_measured_fraction_max 0.9883
_diffrn_reflns_theta_full        26.8477
_diffrn_reflns_theta_max         30.89
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'Belok beamline of NIC "Kurchatov Institute"'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XSCALE (Kabsch, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             324.191
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3602
_refine_diff_density_min         -0.2634
_refine_diff_density_rms         0.0524
_refine_ls_d_res_high            0.7330
_refine_ls_d_res_low             12.6110
_refine_ls_goodness_of_fit_ref   1.0250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0250
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3306
_reflns_number_total             3894
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ob01693b2.cif
_cod_data_source_block           me148ab
_cod_depositor_comments
'Adding full bibliography for 7160933--7160935.cif.'
_cod_database_code               7160935
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C16(H16), C17(H17)
1.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
1.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'