A 9,5-cyclogibberellin formed from a bromogibberellin-16-one derivative
Furber, M.; Mander, L. N.; Patrick, G. L.; Willis, A. C.; Acta Crystallographica Section C 48 (1992) 1348–1350; doi:10.1107/S0108270192003767

data_2000797
_publ_contact_author
;
Dr Anthony C.Willis
Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia    2601
;
_publ_section_title
;
 A 9,5-cyclogibberellin formed from a bromogibberellin-16-one
 derivative
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1348
_journal_page_last               1350
_journal_paper_doi               10.1107/S0108270192003767
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C23 H24 O9'
_chemical_formula_sum            'C23 H24 O9'
_chemical_formula_weight         444.44
_chemical_name_systematic
;ent-3\a,11b-Diacetoxy-2\b-hydroxy-16-oxo-17,20-dinor-9\a,15\a-
 cyclogibberell-
1(10)-ene-7,19-dioic Acid 7-Methyl Ester 19,2-Lactone
;
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.8250(10)
_cell_length_b                   14.2540(10)
_cell_length_c                   18.910(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     2109.2(4)
_computing_cell_refinement       'Philips PW1100/20 software 1976'
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction
;
pwredu (McLaughlin, 1983), xtal ADDREF SORTRF (Hall & Stewart, 1988, 1990)
;
_computing_molecular_graphics
;
xtal (Hall & Stewart, 1988, 1990)
;
_computing_publication_material
;
xtal BONDLA CIFIO (Hall & Stewart, 1988, 1990)
;
_computing_structure_refinement
;
xtal CRYLSQ (Hall & Stewart, 1988, 1990)
;
_computing_structure_solution
;
shelxs86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'MoK\a radiation'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1923
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             935.9
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .212
_refine_diff_density_min         -.179
_refine_ls_abs_structure_details
;The absolute configuration was assigned to conform with the known chirality
 of
the compound's precursors.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.352
_refine_ls_goodness_of_fit_obs   1.419
_refine_ls_hydrogen_treatment
;
H atoms at calculated positions, disordered on C34 and C114 (see below)
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     296
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .003
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0006F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          1386
_reflns_number_total             1923
_reflns_observed_criterion       'refl observed if Inet > 3.00\s(Inet)'
_cod_data_source_file            hl1000.cif
_cod_data_source_block           GP1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0006F^2^]'
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^(F)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2000797