Deuteration versus ethylation – strategies to improve the metabolic fate of an 18F-labeled celecoxib derivative
Laube, Markus; Gassner, Cemena; Neuber, Christin; Wodtke, Robert; Ullrich, Martin; Haase-Kohn, Cathleen; Löser, Reik; Köckerling, Martin; Kopka, Klaus; Kniess, Torsten; Hey-Hawkins, Evamarie; Pietzsch, Jens; RSC Advances 10 (2020) 38601–38611; doi:10.1039/D0RA04494F

data_7241422
_publ_section_title
;
 Deuteration versus ethylation -- strategies to improve the metabolic fate
 of an 18F-labeled celecoxib derivative
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              38601
_journal_page_last               38611
_journal_paper_doi               10.1039/D0RA04494F
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C19 H18 N2 O4 S'
_chemical_formula_sum            'C19 H18 N2 O4 S'
_chemical_formula_weight         370.41
_chemical_melting_point_gt       364.5
_chemical_melting_point_lt       365.5
_chemical_name_systematic
;
Methyl-2-(1-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-pyrazol-5-yl)acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-09-30 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.780(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.442(1)
_cell_length_b                   11.1139(4)
_cell_length_c                   11.4467(4)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.01
_cell_measurement_theta_min      2.65
_cell_volume                     3618.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         36.147
_diffrn_reflns_theta_min         2.646
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Brunker-Nonium SDABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7471
_exptl_transmission_factor_min   0.6999
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.9217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7227
_reflns_number_total             8655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra04494f2.cif
_cod_data_source_block           CG9114
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241422
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2014-1
_shelx_res_checksum              57756