Piperidinium 3-[(4-hydroxy-5,7-dimethyl-2-oxo-2<i>H</i>-chromen-3-yl)phenylmethyl]-5,7-dimethyl-2-oxo-2<i>H</i>-chromen-4-olate
Vijayalakshmi, L.; Parthasarathi, V.; Vipul, Vora; Bhavik, Desai; Anamik, Shah; Acta Crystallographica Section C 57 (2001) 817–818; doi:10.1107/S010827010100364X

data_2012110
_publ_section_title
;Piperidinium
 3-[(4-hydroxy-5,7-dimethyl-2-oxo-2<i>H</i>-chromen-3-yl)phenylmethyl]-5,7-dimethyl-2-oxo-2<i>H</i>-chromen-4-olate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              817
_journal_page_last               818
_journal_paper_doi               10.1107/S010827010100364X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C5 H12 N1 1+, C29 H23 O6 1-'
_chemical_formula_sum            'C34 H35 N O6'
_chemical_formula_weight         553.63
_chemical_name_systematic
;
 3,3'-Benzylidenebis(4-hydroxy-5,7-dimethyl-2H-chromen-2-one)piperidine(1:1)
                                  or
  3, 3'-(phenylmethylene)bis[4-hydroxy-5,7-dimethyl-2H-1-benzopyran-2-one]
  piperidine(1:1)
                                  or
 3, 3'-Benzylidenebis(5,7-dimethyl-4-hydroxycoumarin)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.37(2)
_cell_angle_beta                 80.69(5)
_cell_angle_gamma                72.08(3)
_cell_formula_units_Z            2
_cell_length_a                   9.568(2)
_cell_length_b                   11.567(3)
_cell_length_c                   14.010(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1452.3(7)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .966
_diffrn_measured_fraction_theta_max .966
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0163
_diffrn_reflns_av_sigmaI/netI    .0164
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5659
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_T_max  .9934
_exptl_absorpt_correction_T_min  .9768
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .253
_refine_diff_density_min         -.225
_refine_ls_extinction_coef       .018(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .0583
_refine_ls_R_factor_gt           .0456
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.4386P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1375
_reflns_number_gt                4252
_reflns_number_total             5305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vj1122.cif
_cod_data_source_block           I
_cod_original_cell_volume        1452.3(6)
_cod_database_code               2012110
_cod_database_fobs_code          2012110