Sarcaglarone A, a lindenane–monoterpene heterodimer from the seeds of Sarcandra glabra
Sun, Yunpeng; Wang, Yongyue; Li, Yaqi; Wang, Siyuan; Zhang, Danyang; Kong, Lingyi; Luo, Jun; Organic & Biomolecular Chemistry  (2022) –; doi:10.1039/D2OB01830F

data_7158995
_publ_section_title
;
 Sarcaglarone A, a lindenane--monoterpene heterodimer from the seeds of
 Sarcandra glabra
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01830F
_journal_year                    2022
_chemical_formula_sum            'C25 H29 O6'
_chemical_formula_weight         425.48
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-08-30 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.070(3)
_cell_length_b                   10.261(2)
_cell_length_c                   21.377(4)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.75
_cell_measurement_theta_min      4.14
_cell_volume                     2208.8(9)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0865
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33459
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.906
_diffrn_reflns_theta_max         66.906
_diffrn_reflns_theta_min         4.136
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
; 
 Flack x determined using 779 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0997
_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^)+(0.0800P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2583
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2406
_reflns_number_total             3905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob01830f2.cif
_cod_data_source_block           cu_20220830ZDY_0m
_cod_original_cell_volume        2209.1(9)
_cod_database_code               7158995
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              78097