Cortistatins A, B, C, and D, Anti-angiogenic Steroidal Alkaloids, from the Marine Sponge Corticium simplex
Shunji Aoki; Yasuo Watanabe; Mami Sanagawa; Andi Setiawan; Naoyuki Kotoku; Motomasa Kobayashi; Journal of the American Chemical Society 128 (2006) 3148–3149; doi:10.1021/ja057404h

data_4110460
_publ_contact_author_address
;Graduate School of Pharmaceutical Sciences
Osaka University
1-6 Yamada-oka, Suita, Osaka
Japan
565-0871
;
_publ_contact_author_email       kobayasi@phs.osaka-u.ac.jp
_publ_contact_author_fax         81-6-6879-8219
_publ_contact_author_name        'Motomasa Kobayashi'
_publ_contact_author_phone       81-6-6879-8215
_publ_section_title
;
 Cortistatins A, B, C, and D, Anti-angiogenic Steroidal Alkaloids, from
 the Marine Sponge Corticium simplex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3148
_journal_page_last               3149
_journal_paper_doi               10.1021/ja057404h
_journal_volume                  128
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H36 N2 O3 '
_chemical_formula_sum            'C30 H36 N2 O3'
_chemical_formula_weight         472.63
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_creation_date             2005-07-27
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 97.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.640(5)
_cell_length_b                   9.128(3)
_cell_length_c                   17.615(6)
_cell_measurement_reflns_used    13956
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.5
_cell_volume                     2491.3(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9729
_diffrn_measured_fraction_theta_max 0.9729
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25939
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

    Higashi, T. (1995). Program for Absorption Correction.

    Rigaku Corporation, Tokyo, Japan.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  0 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       44(7)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4224
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0023Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                3823
_reflns_number_total             4224
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja057404hsi20051128_060427.cif
_cod_data_source_block           '_watanabe2'
_cod_original_cell_volume        2491(1)
_cod_original_formula_sum        'C30 H36 N2 O3 '
_cod_database_code               4110460