Crystal structure of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one
Kubono, Koji; Kise, Ryuma; Kashiwagi, Yukiyasu; Tani, Keita; Yokoi, Kunihiko; Acta Crystallographica Section E 72 (2016) 1751–1753; doi:10.1107/S2056989016017217

data_2241924
_publ_section_title
;
 Crystal structure of
 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           IS5461
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1751
_journal_page_last               1753
_journal_paper_doi               10.1107/S2056989016017217
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C15 H18 N2 O3'
_chemical_formula_moiety         'C15 H18 N2 O3'
_chemical_formula_sum            'C15 H18 N2 O3'
_chemical_formula_weight         274.31
_chemical_name_systematic
;
7-Hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.9540(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.3519(6)
_cell_length_b                   9.4005(4)
_cell_length_c                   9.9702(4)
_cell_measurement_reflns_used    6828
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.04
_cell_volume                     1376.32(10)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2015)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13237
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         3.043
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0829P)^2^+0.0112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                1566
_reflns_number_total             3136
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5461sup1.cif
_cod_data_source_block           I
_cod_database_code               2241924
_cod_database_fobs_code          2241924
_shelx_hkl_checksum              34709
_shelx_res_checksum              86664