Chaxamycins A-D, bioactive ansamycins from a hyper-arid desert Streptomyces sp.
Rateb, Mostafa E.; Houssen, Wael E.; Arnold, Markus; Abdelrahman, Mostafa H.; Deng, Hai; Harrison, William T. A.; Okoro, Chinyere K.; Asenjo, Juan A.; Andrews, Barbara A.; Ferguson, Gail; Bull, Alan T.; Goodfellow, Michael; Ebel, Rainer; Jaspars, Marcel; Journal of natural products 74 (2011) 1491–1499; doi:10.1021/np200320u

data_1501832
_publ_section_title
;
 Chaxamycins A-D, bioactive ansamycins from a hyper-arid desert
 Streptomyces sp.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1491
_journal_page_last               1499
_journal_paper_doi               10.1021/np200320u
_journal_volume                  74
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C35 H45 N O10, 4.5(H2 O)'
_chemical_formula_sum            'C35 H54 N O14.5'
_chemical_formula_weight         720.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   24.5968(6)
_cell_length_b                   10.0636(2)
_cell_length_c                   14.6630(4)
_cell_measurement_reflns_used    42613
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3629.57(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26648
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.2172
_refine_ls_R_factor_gt           0.1986
_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^)+(0.0298P)^2^+80.5298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3998
_refine_ls_wR_factor_ref         0.4102
_reflns_number_gt                3438
_reflns_number_total             4000
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            np200320u_si_003.cif
_cod_data_source_block           c34istz
_cod_original_formula_sum        'C35 H54 N O14.50'
_cod_database_code               1501832