Metacridamides A and B, Macrocycles from Conidia of the Entomopathogenic Fungus Metarhizium acridum.
Krasnoff, Stuart B.; Englich, Ulrich; Miller, Paula G.; Shuler, Michael L.; Glahn, Raymond P.; Donzelli, Bruno G. G.; Gibson, Donna M.; Journal of natural products 75 (2012) 175–180; doi:10.1021/np2007044

data_1503466
_publ_section_title
;
 Metacridamides A and B, Macrocycles from Conidia of the Entomopathogenic
 Fungus Metarhizium acridum.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              175
_journal_page_last               180
_journal_paper_doi               10.1021/np2007044
_journal_volume                  75
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_sum            'C37 H55 N O6'
_chemical_formula_weight         609.82
_chemical_name_common            'Metacridamide A'
_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_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.480(3)
_cell_length_b                   13.140(3)
_cell_length_c                   21.920(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3594.6(14)
_computing_cell_refinement       XDS
_computing_data_collection       ADX
_computing_data_reduction        XDS
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'ADSC Q270 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'CHESS F1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.91770
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15222
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9925
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(12)
_refine_ls_extinction_coef       0.034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+1.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                4692
_reflns_number_total             4991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np2007044_si_001.cif
_cod_data_source_block           MetaA_45_2
_cod_original_cell_volume        3594.6(12)
_cod_database_code               1503466