Spirodalesol, an NLRP3 Inflammasome Activation Inhibitor.
Zhang, Ai Hua; Liu, Wen; Jiang, Nan; Xu, Qiang; Tan, Ren Xiang; Organic letters 18 (2016) 6496–6499; doi:10.1021/acs.orglett.6b03435

data_1555991
_publ_section_title
;
 Spirodalesol, an NLRP3 Inflammasome Activation Inhibitor.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6496
_journal_page_last               6499
_journal_paper_doi               10.1021/acs.orglett.6b03435
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C31 H18 O8'
_chemical_formula_weight         518.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.931(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4605(7)
_cell_length_b                   8.5215(3)
_cell_length_c                   15.4752(6)
_cell_measurement_reflns_used    705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.43
_cell_measurement_theta_min      2.61
_cell_volume                     2234.82(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12360
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        64.991
_diffrn_reflns_theta_max         64.991
_diffrn_reflns_theta_min         5.220
_exptl_absorpt_coefficient_mu    0.936
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00132(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1663
_reflns_number_total             3755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03435_si_002.cif
_cod_data_source_block           77
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1555991
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              43690
_shelx_hkl_checksum              28758