Variation in cytostatic constituents of a sponge-derived Gymnascella dankaliensis by manipulating the carbon source.
Amagata, Taro; Tanaka, Makoto; Yamada, Takeshi; Doi, Mitsunobu; Minoura, Katsuhiko; Ohishi, Hirofumi; Yamori, Takao; Numata, Atsushi; Journal of natural products 70 (2007) 1731–1740; doi:10.1021/np070165m

data_1505232
_publ_section_title
;
 Variation in cytostatic constituents of a sponge-derived Gymnascella
 dankaliensis by manipulating the carbon source.
;
_journal_issue                   11
_journal_name_full               'Journal of natural products'
_journal_page_first              1731
_journal_page_last               1740
_journal_paper_doi               10.1021/np070165m
_journal_volume                  70
_journal_year                    2007
_chemical_formula_sum            'C28 H38 O2'
_chemical_formula_weight         406.58
_chemical_name_common            'gymnasterone D'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   22.038(6)
_cell_length_b                   34.524(10)
_cell_length_c                   6.446(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4904(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4194
_diffrn_reflns_theta_max         60.04
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1776
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.34(179)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.168
_refine_ls_goodness_of_fit_obs   1.284
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_restrained_S_obs      1.284
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_obs          0.1012
_refine_ls_shift/esd_max         -0.928
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+24.2413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3157
_refine_ls_wR_factor_obs         0.2300
_reflns_number_observed          2296
_reflns_number_total             4180
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            np070165msi20070410_054749.cif
_cod_data_source_block           gymnasterone_D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+24.2413P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+24.2413P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4904.1(24)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1505232