Apilimod
Morris, Patrick J.; Moore, Curtis; Thomas, Craig J.; IUCrData 2 (2017) x170693–; doi:10.1107/S2414314617006939

data_1546692
_publ_section_title
;
 Apilimod
;
_journal_coeditor_code           ZL4016
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170693
_journal_paper_doi               10.1107/S2414314617006939
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C23 H26 N6 O2'
_chemical_formula_moiety         'C23 H26 N6 O2'
_chemical_formula_sum            'C23 H26 N6 O2'
_chemical_formula_weight         418.50
_chemical_name_systematic
<i>N</i>-[(<i>E</i>)-(3-Methylbenzylidene)amino]-6-(morpholin-4-yl)-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.130(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9353(5)
_cell_length_b                   15.0367(5)
_cell_length_c                   19.4231(7)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.528
_cell_measurement_theta_min      4.194
_cell_volume                     4318.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50098
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.524
_diffrn_reflns_theta_min         2.989
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.3200
_exptl_absorpt_correction_T_min  0.2276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       Block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0527P)^2^+1.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                6816
_reflns_number_total             7881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1546692
_cod_database_fobs_code          1546692
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.882
_shelx_hkl_checksum              80769
_shelx_res_checksum              37788