Bicyclic lactones and racemic mixtures of dimeric styrylpyrones from the leaves of Miliusa velutina
Wongsa, N.; Kanokmedhakul, K.; Boonmak, J.; Youngme, S.; Kanokmedhakul, S.; RSC Advances 7 (2017) 25285–; doi:10.1039/C7RA01609C

data_7236503
_publ_section_title
;
 Bicyclic lactones and racemic mixtures of dimeric styrylpyrones from the
 leaves of Miliusa velutina
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25285
_journal_paper_doi               10.1039/C7RA01609C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C31 H29 Cl3 O8'
_chemical_formula_weight         635.89
_chemical_melting_point          480
_chemical_name_systematic
;
(Velutinindimer C)(chloroform)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                113.9720(10)
_cell_angle_beta                 102.4530(10)
_cell_angle_gamma                92.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6555(5)
_cell_length_b                   12.1165(5)
_cell_length_c                   12.1203(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1508.54(11)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fand\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.949
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.000
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0797P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5742
_reflns_number_total             7472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra01609c2.cif
_cod_data_source_block           11
_cod_database_code               7236503
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.933
_exptl_absorpt_special_details
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.70980   11.645   12.103   12.109  113.988  102.482   92.936
;
_shelx_res_checksum              4466