Characterization of Sesquiterpene Dimers from Resina Commiphora That Promote Adipose-Derived Stem Cell Proliferation and Differentiation.
Liu, Jia-Wang; Zhang, Ming-Yu; Yan, Yong-Ming; Wei, Xiao-Yi; Dong, Lu; Zhu, Yan-Xia; Cheng, Yong-Xian; The Journal of organic chemistry 83 (2018) 2725–2733; doi:10.1021/acs.joc.7b03182

data_4034974
_publ_section_title
;
 Characterization of Sesquiterpene Dimers from Resina Commiphora That
 Promote Adipose-Derived Stem Cell Proliferation and Differentiation.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2725
_journal_page_last               2733
_journal_paper_doi               10.1021/acs.joc.7b03182
_journal_volume                  83
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H48 O6'
_chemical_formula_sum            'C33 H48 O6'
_chemical_formula_weight         540.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4728(4)
_cell_length_b                   13.9162(4)
_cell_length_c                   17.2735(5)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.27
_cell_measurement_theta_min      4.08
_cell_volume                     2998.23(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19107
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.265
_diffrn_reflns_theta_min         4.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          1.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.4684
_exptl_transmission_factor_min   0.3224
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 2338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0377P)^2^+0.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                5522
_reflns_number_total             5537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b03182_si_002.cif
_cod_data_source_block           cu_qljw23c_0m
_cod_database_code               4034974
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              90869
_shelx_hkl_checksum              46965