Crystal structure of 7-{[bis(pyridin-2-ylmethyl)amino]methyl}-5-chloroquinolin-8-ol
Kubono, Koji; Kado, Kimiko; Kashiwagi, Yukiyasu; Tani, Keita; Yokoi, Kunihiko; Acta Crystallographica Section E 71 (2015) 1545–1547; doi:10.1107/S2056989015022410

data_2241367
_publ_section_title
;
 Crystal structure of
 7-{[bis(pyridin-2-ylmethyl)amino]methyl}-5-chloroquinolin-8-ol
;
_journal_coeditor_code           SU5241
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1545
_journal_page_last               1547
_journal_paper_doi               10.1107/S2056989015022410
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H19 Cl N4 O'
_chemical_formula_moiety         'C22 H19 Cl N4 O'
_chemical_formula_sum            'C22 H19 Cl N4 O'
_chemical_formula_weight         390.86
_chemical_name_systematic
;
7-{[Bis(pyridin-2-ylmethyl)amino]methyl}-5-chloroquinolin-8-ol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                116.8473(13)
_cell_angle_beta                 105.2809(13)
_cell_angle_gamma                92.0110(17)
_cell_formula_units_Z            2
_cell_length_a                   8.3170(5)
_cell_length_b                   11.5993(7)
_cell_length_c                   11.6135(6)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.08
_cell_volume                     948.68(10)
_computing_cell_refinement
;
<i>RAPID-AUTO</i> (Rigaku, 2006)
;
_computing_data_collection
;
<i>RAPID-AUTO</i> (Rigaku, 2006)
;
_computing_data_reduction
;
<i>RAPID-AUTO</i> (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9412
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.1777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                2329
_reflns_number_total             4293
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            su5241sup1.cif
_cod_data_source_block           I
_cod_database_code               2241367
_cod_database_fobs_code          2241367