Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge Cacospongia mollior
Puliti, R.; Mattia, C. A.; Mazzarella, L.; Acta Crystallographica Section C 51 (1995) 1703–1707; doi:10.1107/S0108270195002034

data_2003829
_publ_section_title
;
 Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge
 Cacospongia mollior
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1707
_journal_paper_doi               10.1107/S0108270195002034
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ?
_chemical_formula_sum            'C27 H40 O4'
_chemical_formula_weight         428.58
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.139(3)
_cell_length_b                   14.635(3)
_cell_length_c                   27.951(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      24
_cell_volume                     4966(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5739
_diffrn_reflns_theta_max         76
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       9.2E-7(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5031
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 0.6]
(Killean & Lawrence, 1969)
;
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          5031
_reflns_number_total             5739
_reflns_observed_criterion       I>=2\s(I)
_cod_database_code               2003829