3,3'-Benzylidenebis(4-hydroxy-6-methylcoumarin)
Vijayalakshmi, L.; Parthasarathi, V.; Vora, Vipul; Desai, Bhavik; Shah, Anamik; Acta Crystallographica Section E 58 (2002) o659–o660; doi:10.1107/S1600536802008346

data_2201090
_publ_section_title
;
 3,3'-Benzylidenebis(4-hydroxy-6-methylcoumarin)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o659
_journal_page_last               o660
_journal_paper_doi               10.1107/S1600536802008346
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C27 H20 O6'
_chemical_formula_moiety         'C27 H20 O6'
_chemical_formula_sum            'C27 H20 O6'
_chemical_formula_weight         440.43
_chemical_name_common
;
3,3'-Benzylidenebis(4-hydroxy-6-methylcoumarin)
;
_chemical_name_systematic
;
3-[(4-hydroxy-6-methyl-2-oxo-2H-chromen-3-yl)phenylmethyl]-4-hydroxy-6-methyl
chromen(2H)-2-one
3-[(4-hydroxy-6-methyl-2-oxo-2H-chromen-3-yl)phenylmethyl]-6-methyl-2-oxo-
2H-chromen-4-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.298(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6470(10)
_cell_length_b                   7.5950(10)
_cell_length_c                   25.481(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2060.5(4)
_computing_cell_refinement       'MolEN (Fair,1990)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ZORTEP97 (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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3901
_diffrn_reflns_theta_full        67.92
_diffrn_reflns_theta_max         67.92
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.6209P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                2788
_reflns_number_total             3701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6119.cif
_cod_data_source_block           I
_cod_original_cell_volume        2060.4(4)
_cod_original_sg_symbol_Hall     'P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201090
_cod_database_fobs_code          2201090