Structures of the hydrate and dihydrate forms of the DNA-binding radioprotector methylproamine
White, Jonathan Michael; Brydon, Samuel Charles; Fellowes, Thomas; Acta Crystallographica Section E 74 (2018) 1903–1907; doi:10.1107/S2056989018016791

data_2242769
_publ_section_title
;
 Structures of the hydrate and dihydrate forms of the DNA-binding
 radioprotector methylproamine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1903
_journal_page_last               1907
_journal_paper_doi               10.1107/S2056989018016791
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C28 H31 N7, H2 O1'
_chemical_formula_moiety         'C28 H31 N7, H2 O1'
_chemical_formula_sum            'C28 H33 N7 O'
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_chemical_name_systematic
;<i>N</i>,<i>N</i>,3-Trimethyl-4-[6-(4-methylpiperazin-1-yl)-1<i>H</i>,3'<i>H</i>-[2,5'-bibenzo[<i>d</i>]imidazol]-2'-yl]aniline
monohydrate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury, (Macrae <i>et al.</i> 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0722
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         78.184
_diffrn_reflns_theta_min         3.902
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            BROWN
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_exptl_crystal_description       ROD
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_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.074
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_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5468
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.8256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1437
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2242769
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