The 293K structure of tetradehydrohaliclonacyclamine A
Mudianta, I. Wayan; Garson, Mary J.; Bernhardt, Paul V.; Acta Crystallographica Section C 66 (2010) o176–o178; doi:10.1107/S0108270110004634

data_2017622
_publ_section_title
;
 The 293K structure of tetradehydrohaliclonacyclamine A
;
_journal_coeditor_code           SK3354
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o176
_journal_page_last               o178
_journal_paper_doi               10.1107/S0108270110004634
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H52 N2'
_chemical_formula_moiety         'C32 H52 N2'
_chemical_formula_sum            'C32 H52 N2'
_chemical_formula_weight         464.76
_chemical_name_common
;
tetradehydrohaliclonacyclamine A
;
_chemical_name_systematic
;
(1S,16S,17S,31S)-3,20-
Diazatetracyclo[15,15,0^1,17^,1^3,31^,1^16,20^]tetratriaconta-6,8,23,25-
tetraene
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_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                   9.8895(3)
_cell_length_b                   16.1689(5)
_cell_length_c                   18.4642(7)
_cell_measurement_reflns_used    1581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.4713
_cell_measurement_theta_min      2.7265
_cell_volume                     2952.47(17)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8051
_diffrn_reflns_theta_full        62.5
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2008);
empirical absorption correction using spherical harmonics, implemented in
SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.118
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[s^2^(Fo^2^)+(0.0910P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                1427
_reflns_number_total             2628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3354.cif
_cod_data_source_block           I
_cod_database_code               2017622
_cod_database_fobs_code          2017622