Chemical constituents of the soft corals Sinularia vanderlandi and Sinularia gravis from the coast of Madagascar.
Rahelivao, Marie Pascaline; Gruner, Margit; Lübken, Tilo; Islamov, Daut; Kataeva, Olga; Andriamanantoanina, Hanta; Bauer, Ingmar; Knölker, Hans-Joachim; Organic & biomolecular chemistry 14 (2016) 989–1001; doi:10.1039/c5ob02280k

data_7154807
_publ_section_title
;
 Chemical constituents of the soft corals Sinularia vanderlandi and
 Sinularia gravis from the coast of Madagascar.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              989
_journal_page_last               1001
_journal_paper_doi               10.1039/c5ob02280k
_journal_volume                  14
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_compound_source        'soft coral'
_chemical_formula_moiety         'C20 H34 O2'
_chemical_formula_sum            'C20 H34 O2'
_chemical_formula_weight         306.47
_chemical_melting_point          367.4(3)
_chemical_name_systematic        Isodecaryiol
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6033(13)
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   24.3170(11)
_cell_length_b                   13.7760(6)
_cell_length_c                   67.036(3)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.73
_cell_measurement_theta_min      31.44
_cell_volume                     22447.7(17)
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'MERCURY 3.1 (Macrae, 2006)'
_computing_publication_material  'enCIFer (Allen et al. 2004)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2002 (Giacovazzo, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            182016
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.925
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.1844
_exptl_absorpt_correction_T_min  0.0887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       prism
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 14372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2461
_refine_ls_number_reflns         35799
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.763
_reflns_number_gt                35061
_reflns_number_total             35799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob02280k2.cif
_cod_data_source_block           kno141
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '367.2-367.7' was changed to
'367.4(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7154807.cif.
;
_cod_original_cell_volume        22447.5(17)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7154807
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.895
_shelxl_version_number           2014-3
_shelx_res_checksum              36170
_shelx_hkl_checksum              97242