Sinulariaone A: a novel diterpenoid with a 13-membered carbocyclic skeleton from an octocoral Sinularia species
Tseng, Hsuan-Jung; Kuo, Liang-Mou; Tsai, Yu-Chi; Hu, Hao-Chun; Chen, Po-Jen; Chien, Su-Ying; Sheu, Jyh-Horng; Sung, Ping-Jyun; RSC Advances 13 (2023) 10408–10413; doi:10.1039/D3RA01589K

data_7246557
_publ_section_title
;
 Sinulariaone A: a novel diterpenoid with a 13-membered carbocyclic
 skeleton from an octocoral Sinularia species
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              10408
_journal_page_last               10413
_journal_paper_doi               10.1039/D3RA01589K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C20 H35 Cl O4'
_chemical_formula_weight         374.93
_chemical_name_systematic        'Chlorofurancembranoid B'
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.3100(13)
_cell_angle_beta                 99.4725(13)
_cell_angle_gamma                107.4541(12)
_cell_formula_units_Z            2
_cell_length_a                   10.1046(4)
_cell_length_b                   10.4180(3)
_cell_length_c                   10.9661(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.46
_cell_volume                     1066.93(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker APEX4'
_computing_publication_material  'Bruker APEX4'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       lath
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 3412 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         12414
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0461P)^2^+0.5664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8865
_reflns_number_total             12414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01589k2.cif
_cod_data_source_block           ic21663
_cod_database_code               7246557
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              52567
_shelx_hkl_checksum              6469