6-[(2<i>E</i>)-3,7-Dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenyl-2<i>H</i>-chromen-2-one‒6-[(2<i>E</i>)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-2<i>H</i>-chromen-2-one (1/1) from <i>Mesua elegans</i>
Chan, Gomathi; Awang, Khalijah; Ismail, Nor Hadiani; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o939–o940; doi:10.1107/S1600536812008628

data_2234209
_publ_section_title
;
 6-[(2<i>E</i>)-3,7-Dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenyl-2<i>H</i>-chromen-2-one--6-[(2<i>E</i>)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-2<i>H</i>-chromen-2-one
 (1/1) from <i>Mesua elegans</i>
;
_journal_coeditor_code           HB6652
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o939
_journal_page_last               o940
_journal_paper_doi               10.1107/S1600536812008628
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H34 O5, C30 H34 O5'
_chemical_formula_moiety         'C30 H34 O5, C30 H34 O5'
_chemical_formula_sum            'C60 H68 O10'
_chemical_formula_weight         949.14
_chemical_name_systematic
;
6-[(2<i>E</i>)-3,7-Dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(2-
methylbutanoyl)-4-phenyl-2<i>H</i>-chromen-2-one--6-[(2<i>E</i>)-3,7-
dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenyl-
2<i>H</i>-chromen-2-one (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.955(3)
_cell_angle_beta                 99.515(3)
_cell_angle_gamma                95.834(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9426(2)
_cell_length_b                   13.4688(5)
_cell_length_c                   16.3275(6)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.28
_cell_measurement_theta_min      2.75
_cell_volume                     1280.47(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25960
_diffrn_reflns_theta_full        76.47
_diffrn_reflns_theta_max         76.47
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1357P)^2^+0.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                4528
_reflns_number_total             5330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6652.cif
_cod_data_source_block           I
_cod_database_code               2234209
_cod_database_fobs_code          2234209