21α-Fluoro-7-nor-12,13,15,16-tetrahydrovouacapane-17β,21α-lactone
Guilardi, Silvana; Resende, Jackson Antônio Lamounier Camargos; Gambardella, Maria Teresa do Prado; Demuner, Antonio Jacinto; Barbosa, Luis Claudio de Almeida; Piló-Veloso, Dorila; Acta Crystallographica Section E 59 (2003) o1935–o1937; doi:10.1107/S1600536803023997

data_2202969
_publ_section_title
;
 21\a-Fluoro-7-nor-12,13,15,16-tetrahydrovouacapane-17\b,21\a-lactone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1935
_journal_page_last               o1937
_journal_paper_doi               10.1107/S1600536803023997
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H29 F1 O3'
_chemical_formula_moiety         'C20 H29 F1 O3'
_chemical_formula_sum            'C20 H29 F O3'
_chemical_formula_weight         336.43
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0284(4)
_cell_length_b                   10.850(2)
_cell_length_c                   26.921(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      10.28
_cell_volume                     1760.9(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno et al., 2002)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2095
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.006
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.044P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1125
_reflns_number_total             2093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6189.cif
_cod_data_source_block           II
_cod_original_cell_volume        1760.8(4)
_cod_database_code               2202969