Synthesis, crystal structure and bioactivities of α-asaronol
Zhang, Qun-Zheng; Zhong, Zhen-Hua; Hao, Ding; Feng, Ming-Nan; Wang, Si-Chang; Han, Qi-Long; Bai, Yajun; Xu, Danni; Liao, Sha; Xiao, Chaoni; Zhang, Xun-Li; Zheng, Xiaohui; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S2053229622003631

data_2022590
_publ_section_title
;
 Synthesis, crystal structure and bioactivities of \a-asaronol
;
_journal_coeditor_code           DV3013
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229622003631
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C12 H16 O4'
_chemical_formula_moiety         'C12 H16 O4'
_chemical_formula_sum            'C12 H16 O4'
_chemical_formula_weight         224.25
_chemical_name_common
;
\a-Asaronol, (<i>E</i>)-3'-hydroxyasarone
;
_chemical_name_systematic
;
(<i>E</i>)-3-(2,4,5-Trimethoxyphenyl)prop-2-en-1-ol
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.99350(10)
_cell_length_b                   7.1864(2)
_cell_length_c                   33.3673(7)
_cell_measurement_reflns_used    9210
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      72.27
_cell_measurement_theta_min      2.65
_cell_volume                     1197.40(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            45491
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         2.648
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.145
_refine_ls_abs_structure_details
;
Flack x determined using 909 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.0077(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0653P)^2^+0.1245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2332
_reflns_number_total             2362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dv3013sup1.cif
_cod_data_source_block           I
_cod_database_code               2022590
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.907
_shelx_hkl_checksum              71246
_shelx_res_checksum              61458
_cod_database_fobs_code 2022590