Impact of multiple H/D replacements on the physicochemical properties of flurbiprofen
Uchiyama, Hiromasa; Ban, Kazuho; Nozaki, Shiho; Ikeda, Yui; Ishimoto, Takayoshi; Fujioka, Hiroyoshi; Kamiya, Mako; Amari, Ryugo; Tsujino, Hirofumi; Arai, Masayoshi; Yamazoe, Sachi; Maekawa, Keiko; Kato, Takuma; Doi, Mitsunobu; Kadota, Kazunori; Tozuka, Yuichi; Tomita, Naohito; Sajiki, Hironao; Akai, Shuji; Sawama, Yoshinari; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D3MD00357D

data_7247570
_publ_section_title
;
 Impact of multiple H/D replacements on the physicochemical properties of
 flurbiprofen
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D3MD00357D
_journal_year                    2023
_chemical_formula_moiety         'C15 H13 F O2'
_chemical_formula_sum            'C15 H13 F O2'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2gfvwn
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
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_cell_angle_beta                 82.925(3)
_cell_angle_gamma                72.866(3)
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_cell_length_c                   12.6766(4)
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_cell_measurement_temperature    93(2)
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_cell_volume                     608.74(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9695
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
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_diffrn_reflns_theta_max         70.917
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.068
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_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.3593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2208
_reflns_number_total             2284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3md00357d2.cif
_cod_data_source_block           Me60
_cod_database_code               7247570
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45288