Synthesis of marmycin A and investigation into its cellular activity
Tatiana Caneque; Filipe Gomes; Trang Thi Mai; Giovanni Maestri; Max Malacria; Raphael Rodriguez; Nature Chemistry 7 (2015) 744–751; doi:10.1038/nchem.2302

data_1551959
_publ_section_title
;
 Synthesis of marmycin A and investigation into its cellular activity
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1038/nchem.2302
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C26 H23 N O4'
_chemical_formula_weight         413.45
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0956(2)
_cell_length_b                   11.5517(3)
_cell_length_c                   24.1710(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1981.21(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.139
_diffrn_reflns_theta_min         3.657
_exptl_absorpt_coefficient_mu    0.755
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0612
_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^)+(0.1086P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.2174
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1748
_reflns_number_total             3793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2302-s2.cif
_cod_data_source_block           shelx
_cod_database_code               1551959
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.864
_shelxl_version_number           2013-4
_shelx_res_checksum              14513
_shelx_hkl_checksum              24900