Crystal and molecular structure of aflatrem
Lenta, Bruno N.; Ngatchou, Jules; Kenfack, Patrice T.; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert; Acta Crystallographica Section E 71 (2015) o867–o868; doi:10.1107/S2056989015019040

data_2241228
_publ_section_title
;
 Crystal and molecular structure of aflatrem
;
_journal_coeditor_code           LH5789
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o867
_journal_page_last               o868
_journal_paper_doi               10.1107/S2056989015019040
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C32 H39 N O4'
_chemical_formula_moiety         'C32 H39 N O4'
_chemical_formula_sum            'C32 H39 N O4'
_chemical_formula_weight         501.64
_chemical_name_common            Aflatrem
_chemical_name_systematic
;
(3<i>R</i>,5b<i>S</i>,7a<i>S</i>,13b<i>S</i>,13c<i>R</i>,15a<i>S</i>)-\
9-(1,1-Dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-\
hydroxy-2,2,13b,13c-tetramethyl-4<i>H</i>-3,15a-epoxy-1-\
benzoxepino[6',7':6,7]indeno[1,2-<i>b</i>]indol-4-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.821(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8022(5)
_cell_length_b                   6.4019(2)
_cell_length_c                   15.9557(6)
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    99.98(14)
_cell_measurement_theta_max      66.4030
_cell_measurement_theta_min      4.7810
_cell_volume                     1292.24(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      99.98(14)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9905
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.915
_diffrn_reflns_theta_min         2.803
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.1767
_exptl_crystal_size_mid          0.1372
_exptl_crystal_size_min          0.0216
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1671 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.4383P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                4078
_reflns_number_total             4585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5789sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1292.24(9)
_cod_database_code               2241228
_cod_database_fobs_code          2241228