5-Methoxy-2,2-dimethyl-6-[(2<i>E</i>)-2-methylbut-2-enoyl]-10-phenyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-8-one (calophyllolide)
Kalyanaraman, L.; Mohan Kumar, R.; Vishweshwar, Peddy; Pichai, R.; Narasimhan, S.; Acta Crystallographica Section E 66 (2010) o1115–; doi:10.1107/S1600536810013577

data_2225997
_publ_section_title
;
 5-Methoxy-2,2-dimethyl-6-[(2<i>E</i>)-2-methylbut-2-enoyl]-10-phenyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-8-one
 (calophyllolide)
;
_journal_coeditor_code           TK2651
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1115
_journal_paper_doi               10.1107/S1600536810013577
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H24 O5'
_chemical_formula_moiety         'C26 H24 O5'
_chemical_formula_sum            'C26 H24 O5'
_chemical_formula_weight         416.47
_chemical_name_common
;
calophyllolide
;
_chemical_name_systematic
;
5-Methoxy-2,2-dimethyl-6-[(2<i>E</i>)-2-methylbut-2-enoyl]-10-phenyl-
2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-8-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.238(8)
_cell_angle_beta                 104.041(5)
_cell_angle_gamma                110.301(8)
_cell_formula_units_Z            2
_cell_length_a                   8.943(3)
_cell_length_b                   11.559(4)
_cell_length_c                   12.171(3)
_cell_measurement_reflns_used    4735
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     1118.7(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2006)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12333
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4480
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.0180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979):
26851.8000, 36815.3000, 10053.3000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2706
_reflns_number_total             4480
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2651.cif
_cod_data_source_block           I
_cod_database_code               2225997