Evaluation of Difluoromethyl Ketones as Agonists of the γ-Aminobutyric Acid Type B (GABAB) Receptor.
Han, Changho; Salyer, Amy E.; Kim, Eun Hoo; Jiang, Xinyi; Jarrard, Rachel E.; Powers, Matthew S.; Kirchhoff, Aaron M.; Salvador, Tolani K.; Chester, Julia A.; Hockerman, Gregory H.; Colby, David A.; Journal of medicinal chemistry 56 (2013) 2456–2465; doi:10.1021/jm301805e

data_1511779
_publ_section_title
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 Evaluation of Difluoromethyl Ketones as Agonists of the \g-Aminobutyric
 Acid Type B (GABAB) Receptor.
;
_journal_issue                   6
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              2456
_journal_page_last               2465
_journal_paper_doi               10.1021/jm301805e
_journal_volume                  56
_journal_year                    2013
_chemical_formula_moiety         'C21 H24 F2 O3,H2 O1'
_chemical_formula_sum            'C21 H26 F2 O4'
_chemical_formula_weight         380.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.131(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.784(5)
_cell_length_b                   10.630(2)
_cell_length_c                   8.5364(19)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      59
_cell_measurement_theta_min      2
_cell_volume                     1886.0(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 Direct methods (SIR2011, Burla et al., in press)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.8540
_diffrn_measured_fraction_theta_max 0.8540
_diffrn_measurement_details
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not cusp 
data but mostly high angle data.
Also the use of HKL2000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total
;
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11097
_diffrn_reflns_theta_full        50.0
_diffrn_reflns_theta_max         59.10
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_d_res_high            1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.135
_refine_ls_R_factor_gt           0.105
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1748P)^2^+0.4197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.244
_refine_ls_wR_factor_ref         0.271
_reflns_number_gt                1204
_reflns_number_total             1661
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            jm301805e_si_002.cif
_cod_data_source_block           CH851
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        1885.9(7)
_cod_database_code               1511779