Stereoselective synthesis and hormonal activity of novel dafachronic acids and naturally occurring steroids isolated from corals.
Saini, Ratni; Boland, Sebastian; Kataeva, Olga; Schmidt, Arndt W.; Kurzchalia, Teymuras V.; Knölker, Hans-Joachim; Organic & biomolecular chemistry 10 (2012) 4159–4163; doi:10.1039/c2ob25394a

data_7152384
_publ_section_title
;
 Stereoselective synthesis and hormonal activity of novel dafachronic
 acids and naturally occurring steroids isolated from corals.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4159
_journal_page_last               4163
_journal_paper_doi               10.1039/c2ob25394a
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C27 H46 O2'
_chemical_formula_sum            'C27 H46 O2'
_chemical_formula_weight         402.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.487(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0257(6)
_cell_length_b                   7.5583(4)
_cell_length_c                   14.7907(9)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      3.27
_cell_volume                     1226.94(12)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27556
_diffrn_reflns_theta_full        29.48
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3560
_reflns_number_total             6718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25394a.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7152384