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_7241423
_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         'C18 H17 F N2 O2 S'
_chemical_formula_sum            'C18 H17 F N2 O2 S'
_chemical_formula_weight         344.39
_chemical_melting_point          100.5(10)
_chemical_name_systematic
;
3-(2-Fluoroethyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-26 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                92.663(1)
_cell_angle_beta                 105.904(1)
_cell_angle_gamma                115.409(1)
_cell_formula_units_Z            4
_cell_length_a                   11.2831(3)
_cell_length_b                   11.9926(3)
_cell_length_c                   14.2709(4)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.88
_cell_measurement_theta_min      3.07
_cell_volume                     1647.31(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker-Nonius 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  0.0287
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59598
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         36.903
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7472
_exptl_transmission_factor_min   0.7104
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         16365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.3394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13574
_reflns_number_total             16365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra04494f2.cif
_cod_data_source_block           CG1415
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '99.5-101.5' was changed to
'100.5(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7241423
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014-1
_shelx_res_checksum              67650