3,7,7a-Tri-<i>epi</i>-casuarine pentaacetate
Punzo, Francesco; Watkin, David J.; Van Ameijde, Jeroen; Horne, Graeme; Fleet, George W. J.; Wormald, Mark R.; Nash, Robert J.; Acta Crystallographica Section E 62 (2006) o928–o930; doi:10.1107/S1600536806003539

data_2208440
_publ_section_title
;
 3,7,7a-Tri-<i>epi</i>-casuarine pentaacetate
;
_journal_coeditor_code           TK6311
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o928
_journal_page_last               o930
_journal_paper_doi               10.1107/S1600536806003539
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H25 N1 O10'
_chemical_formula_moiety         'C18 H25 N1 O10'
_chemical_formula_sum            'C18 H25 N O10'
_chemical_formula_weight         415.40
_chemical_name_systematic
;
3,7,7a-triepi-Casuarine pentaacetate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.6513(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8357(3)
_cell_length_b                   5.9443(2)
_cell_length_c                   17.2146(6)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     997.51(6)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5106
_diffrn_reflns_theta_full        29.4
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         5.134
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       18E1(4)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.2P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2513
_reflns_number_total             3067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6311.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H25 N1 O10'
_cod_database_code               2208440
_cod_database_fobs_code          2208440