The dicyclohexylamine salt of RG108 (<i>N</i>-phthalyl-<small>L</small>-tryptophan), a potential epigenetic modulator
Braun, Julie; Boittiaux, Irving; Tilborg, Anaelle; Lambert, Didier; Wouters, Johan; Acta Crystallographica Section E 66 (2010) o3175–o3176; doi:10.1107/S160053681004626X

data_2228576
_publ_section_title
;
 The dicyclohexylamine salt of RG108
 (<i>N</i>-phthalyl-<small>L</small>-tryptophan), a potential
 epigenetic modulator
;
_journal_coeditor_code           VM2050
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3175
_journal_page_last               o3176
_journal_paper_doi               10.1107/S160053681004626X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'C12 H24 N +, C19 H13 N2 O4 -, C3 H7 N O, H2 O'
_chemical_formula_moiety
'C12 H24 N +, C19 H13 N2 O4 -, C3 H7 N O, H2 O'
_chemical_formula_sum            'C34 H46 N4 O6'
_chemical_formula_weight         606.75
_chemical_name_systematic
;
dicyclohexylaminium
(<i>S</i>)-2-(1,3-dioxoisoindolin-2-yl)-3-(1<i>H</i>-indol-3-yl)propanoate
dimethylformamide solvate monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.08840(10)
_cell_length_b                   15.0206(3)
_cell_length_c                   24.4749(5)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.2566
_cell_measurement_theta_min      3.4494
_cell_volume                     3341.15(10)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini ultra Cu)
detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13362
_diffrn_reflns_theta_full        67.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304.0
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.268
_refine_ls_abs_structure_details 'Flack (1983), 2160 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0611P)^2^+0.0400sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4936
_reflns_number_total             5552
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2050.cif
_cod_data_source_block           I
_cod_database_code               2228576
_cod_database_fobs_code          2228576