Synthesis of Antifungal Glucan Synthase Inhibitors from Enfumafungin
Yong-Li Zhong; Donald R. Gauthier; Yao-Jun Shi; Mark McLaughlin; John Y. L. Chung; Philippe Dagneau; Benjamin Marcune; Shane W. Krska; Richard G. Ball; Robert A. Reamer; Nobuyoshi Yasuda; Journal of Organic Chemistry 77 (2012) 3297–3310; doi:10.1021/jo300046v

data_4027111
_publ_section_title
;
 Synthesis of Antifungal Glucan Synthase Inhibitors from Enfumafungin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3297
_journal_page_last               3310
_journal_paper_doi               10.1021/jo300046v
_journal_volume                  77
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H64 N O7, C2 H3 N, Cl, O H2'
_chemical_formula_sum            'C41 H69 Cl N2 O8'
_chemical_formula_weight         753.448
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2011-12-08
_audit_creation_method           cif4csd
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1486(7)
_cell_length_b                   6.8450(3)
_cell_length_c                   18.5516(8)
_cell_volume                     2044.84(15)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28249
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.1459
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.8680623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-88
Hooft, Straver, and Spek J. Appl. Cryst. (2008) 41, 96-103
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10026
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                8424
_reflns_number_total             10026
_cod_data_source_file            jo300046v_si_001.cif
_cod_data_source_block           MDC032
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4027111
_refine_ls_abs_structure_hooft_mrl 0.00(3)