Andirobin from <i>X. moluccensis</i>
Jittaniyom, Chutima; Sommit, Damrong; Muangsin, Nongnuj; Pudhom, Khanitha; Acta Crystallographica Section E 68 (2012) o2550–o2551; doi:10.1107/S1600536812027705

data_2235914
_publ_section_title
;
 Andirobin from <i>X. moluccensis</i>
;
_journal_coeditor_code           LR2061
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2550
_journal_page_last               o2551
_journal_paper_doi               10.1107/S1600536812027705
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H32 O7'
_chemical_formula_moiety         'C27 H32 O7'
_chemical_formula_sum            'C27 H32 O7'
_chemical_formula_weight         468.53
_chemical_name_common            Andirobin
_chemical_name_systematic
;
methyl
2-{(1<i>R</i>,2<i>R</i>)-2-[(1a<i>S</i>,4<i>S</i>,4a<i>S</i>,8a<i>S</i>)-
4-(furan-3-yl)-4a-methyl-8-methylene-2-
oxooctahydrooxireno[2,3-<i>d</i>]isochromen-7-yl]-2,6,6-trimethyl-
5-oxocyclohex-3-en-1-yl}acetate
;
_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'
_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                   8.8125(5)
_cell_length_b                   12.5907(7)
_cell_length_c                   21.9393(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2434.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13719
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2725
_reflns_number_total             3132
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2061.cif
_cod_data_source_block           I
_cod_database_code               2235914
_cod_database_fobs_code          2235914