Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2.
Scheuermann, Thomas H.; Stroud, Daniel; Sleet, Christopher E.; Bayeh, Liela; Shokri, Cameron; Wang, Hanzhi; Caldwell, Charles G.; Longgood, Jamie; MacMillan, John B.; Bruick, Richard K.; Gardner, Kevin H.; Tambar, Uttam K.; Journal of medicinal chemistry 58 (2015) 5930–5941; doi:10.1021/acs.jmedchem.5b00529

data_1529317
_publ_section_title
;
 Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible
 Factor-2.
;
_journal_issue                   15
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              5930
_journal_page_last               5941
_journal_paper_doi               10.1021/acs.jmedchem.5b00529
_journal_volume                  58
_journal_year                    2015
_chemical_formula_sum            'C16 H14 I N5'
_chemical_formula_weight         403.22
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.19
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.499
_cell_length_b                   8.394
_cell_length_c                   11.730
_cell_measurement_temperature    298(2)
_cell_volume                     811.292
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8888
_diffrn_reflns_theta_full        66.53
_diffrn_reflns_theta_max         66.53
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    15.534
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(15)
_refine_ls_extinction_coef       0.0086(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                2319
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm5b00529_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1529317.cif.'
_cod_original_cell_volume        811.3
_cod_database_code               1529317