Sila-Ibuprofen.
Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens; Journal of medicinal chemistry  (2020) –; doi:10.1021/acs.jmedchem.0c00813

data_1559416
_publ_contact_author
;
 
;
_publ_section_title
;
 Sila-Ibuprofen.
;
_journal_name_full               'Journal of medicinal chemistry'
_journal_paper_doi               10.1021/acs.jmedchem.0c00813
_journal_year                    2020
_chemical_absolute_configuration racemic
_chemical_formula_moiety         'C13 H18 O2'
_chemical_formula_sum            'C13 H18 O2'
_chemical_formula_weight         206.2872
_chemical_name_common            ibuprofen
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2020-02-12
_audit_creation_method           'Tonto 17.11.09 github v. 6104787'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 99.66(3)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   14.465(3)
_cell_length_b                   7.8150(16)
_cell_length_c                   10.435(2)
_cell_measurement_reflns_used    10428
_cell_measurement_temperature    25(2)
_cell_measurement_theta_max      0.70
_cell_measurement_theta_min      23.35
_cell_volume                     1162.9(4)
_computing_structure_refinement  'Tonto 17.11.09 github v. 6104787'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      25(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type
'SPring8 beamline BL02B1 fitted with a curved image plate'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.37610(5)
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103139
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             443.849
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.0300
_refine_ls_d_res_high            0.4500
_refine_ls_d_res_low             14.2603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         10549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_gt           0.0216
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\S(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0144
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10780
_reflns_number_total             10780
_reflns_threshold_expression     'F>0 & F/u(F)>4.0 & |F_calc|>10^-3'
_cod_data_source_file            jm0c00813_si_007.cif
_cod_data_source_block           ibuprofen
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_database_code               1559416
_qcr_software                    Tonto
_qcr_software_version            '17.11.09 v. 6104787'
_qcr_software_platform           Linux-4.10.0-37-generic
_qcr_software_build_date         '2017-11-09 13:39'
_qcr_software_website            https://github.com/dylan-jayatilaka/tonto
_qcr_calc_method                 Hartree-Fock
_qcr_calc_spinorbital_kind       restricted
_qcr_calc_gaussian_basis_set     def2-TZVPP
_qcr_calc_gaussian_basis_set_kind cartesian
_qcr_calc_basis_max_l            3
_qcr_calc_unit_spin_multiplicity 1
_qcr_calc_unit_n_electrons       112
_qcr_calc_unit_n_alpha_electrons 56
_qcr_calc_unit_n_beta_electrons  56
_refine_ls_kind                  'Hirshfeld atom refinement (HAR)'
_refine_ls_method_description
;
   S.C. Capelli, H.-B. Burgi, B. Dittrich, S.Grabowsky
   and Dylan Jayatilaka, IUCrJ (2014). 1, 361-379
;
_refine_qcr_psi_constraint       none
_refine_ls_svd_threshold         0.1E-02