Halichonines A, B, and C, Novel Cytotoxic Alkaloids from the Marine Sponge <i>Halichondria okadai</i> Kadota
Osamu Ohno; Tatsuhiko Chiba; Seiji Todoroki; Hideaki Yoshimura; Norihito Maru; Ken Maekawa; Hiroshi Imagawa; Kaoru Yamada; Atsushi Wakamiya; Kiyotake Suenaga; Daisuke Uemura; Chem.Commun. 47 (2011) 12453–; doi:10.1039/c1cc15557a

data_7107079
_publ_section_title
;
 Halichonines A, B, and C, Novel Cytotoxic Alkaloids from the Marine
 Sponge <i>Halichondria okadai</i> Kadota
;
_journal_name_full               Chem.Commun.
_journal_page_first              12453
_journal_paper_doi               10.1039/c1cc15557a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C58 H108 Cl4 N4 O5'
_chemical_formula_weight         1083.28
_chemical_name_common            'Halichonine B HCl complex'
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.098(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.130(8)
_cell_length_b                   6.686(5)
_cell_length_c                   27.098(17)
_cell_measurement_temperature    173(2)
_cell_volume                     3252(3)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1663
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.2588
_refine_ls_R_factor_gt           0.1352
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3374
_refine_ls_wR_factor_ref         0.4198
_reflns_number_gt                2908
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15557a.txt
_cod_data_source_block           halichob
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7107079