Design, synthesis and initial biological evaluation of a novel pladienolide analog scaffold.
Gundluru, Mahesh Kumar; Pourpak, Alan; Cui, Xiaoli; Morris, Stephan W.; Webb, Thomas R.; MedChemComm 2 (2011) 904–908; doi:10.1039/C1MD00040C

data_7112736
_publ_section_title
;
 Design, synthesis and initial biological evaluation of a novel
 pladienolide analog scaffold.
;
_journal_issue                   9
_journal_name_full               MedChemComm
_journal_page_first              904
_journal_page_last               908
_journal_paper_doi               10.1039/C1MD00040C
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C10 H14 O3'
_chemical_formula_sum            'C10 H14 O3'
_chemical_formula_weight         182.21
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_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            8
_cell_length_a                   9.4612(5)
_cell_length_b                   13.0067(6)
_cell_length_c                   14.8753(8)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.67
_cell_measurement_theta_min      6.50
_cell_volume                     1830.54(16)
_computing_cell_refinement       'Apex2 (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT 7.68A (Bruker, 2008)'
_computing_molecular_graphics    'Platon (Spek, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.73
_diffrn_detector_type            'Bruker Platinum-135'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle kappa goniometer'
_diffrn_measurement_device_type  'Bruker X8 Kappa'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28866
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         66.12
_diffrn_reflns_theta_min         5.95
_diffrn_source                   'rotating-anode x-ray generator'
_diffrn_source_type              FR-591
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w=[\s^2^(Fo^2^)+(0.0300P)^2^+0.7500P]^-1^ where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                1474
_reflns_number_total             1532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c1md00040c.txt
_cod_data_source_block           sj10_003
_cod_database_code               7112736