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_1505231
_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 H40 O3'
_chemical_formula_weight         424.60
_chemical_name_common            N134xvii
_chemical_name_systematic
; 
 Numata 134-XVII (amagata)
;
_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-97
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   12.667(3)
_cell_length_b                   23.829(5)
_cell_length_c                   8.134(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    268(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      19.5
_cell_volume                     2455.2(14)
_computing_cell_refinement       'MSC/AFC Control Software'
_computing_data_collection       'MSC/AFC Control Software'
_computing_data_reduction        'MSC/AFC Control Software'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PARST
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  '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     1.54180
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5117
_diffrn_reflns_theta_full        70.14
_diffrn_reflns_theta_max         70.14
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_exptl_absorpt_coefficient_mu    0.563
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0612P)^2^+1.9875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                3467
_reflns_number_total             3915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np070165msi20070410_054725.cif
_cod_data_source_block           n134xvii
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+1.9875P] 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^)+(0.0612P)^2^+1.9875P] 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        2455.4(14)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1505231