Discovery of a novel fluorescent HSP90 inhibitor and its anti-lung cancer effect
Bai, Su-Yun; Dai, Xi; Zhao, Bao-Xiang; Miao, Jun-Ying; RSC Adv. 4 (2014) 19887–; doi:10.1039/C4RA01800A

data_7235566
_publ_section_title
;
 Discovery of a novel fluorescent HSP90 inhibitor and its anti-lung cancer
 effect
;
_journal_issue                   38
_journal_name_full               'RSC Adv.'
_journal_page_first              19887
_journal_paper_doi               10.1039/C4RA01800A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C29 H27 N3 O4'
_chemical_formula_sum            'C29 H27 N3 O4'
_chemical_formula_weight         481.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                73.025(8)
_cell_angle_beta                 89.269(8)
_cell_angle_gamma                85.733(8)
_cell_formula_units_Z            2
_cell_length_a                   7.512(3)
_cell_length_b                   10.869(4)
_cell_length_c                   15.710(7)
_cell_measurement_reflns_used    499
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_cell_volume                     1223.4(9)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7110
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.397
_diffrn_reflns_theta_min         2.035
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.2420
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1520
_reflns_number_total             5215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra01800a2.cif
_cod_data_source_block           p
_cod_database_code               7235566
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C12(H12), C19(H19), C6(H6), C7(H7), C4(H4), C22(H22),
 C3(H3A), C8(H8), C10(H10), C9(H9), C11(H11)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C27(H27A,H27B,H27C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              42660