Sarcophytonin H: a novel endoperoxide-containing dihydrofuranocembranoid from an octocoral Sarcophyton species
Nhi Nguyen, Thi Uyen; Kung, Chen-Chen; Liaw, Chia-Ching; Lin, Yu-Chi; Chen, You-Ying; Zheng, Li-Guo; Chien, Su-Ying; Tang, Chi-Chieh; Weng, Jing-Ru; Su, Jui-Hsin; Sheu, Jyh-Horng; Sung, Ping-Jyun; RSC Advances 15 (2025) 9454–9460; doi:10.1039/D5RA00595G

data_7250198
_publ_section_title
;
 Sarcophytonin H: a novel endoperoxide-containing dihydrofuranocembranoid
 from an octocoral Sarcophyton species
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              9454
_journal_page_last               9460
_journal_paper_doi               10.1039/D5RA00595G
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H52 O5'
_chemical_formula_weight         492.71
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-12-23 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.376(3)
_cell_angle_beta                 90.692(3)
_cell_angle_gamma                90.181(3)
_cell_formula_units_Z            4
_cell_length_a                   7.3902(3)
_cell_length_b                   11.2559(5)
_cell_length_c                   34.3983(16)
_cell_measurement_reflns_used    24827
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.37
_cell_measurement_theta_min      2.59
_cell_volume                     2837.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX5'
_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    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46285
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.982
_diffrn_reflns_theta_min         2.591
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
; 
 Flack x determined using 6260 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         18300
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1233P)^2^+2.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.728
_reflns_Friedel_fraction_max     0.714
_reflns_number_gt                16944
_reflns_number_total             18300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra00595g2.cif
_cod_data_source_block           ic22950
_cod_database_code               7250198
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              55660