(<i>E</i>)-13-(4-Aminophenyl)parthenolide
Penthala, Narsimha Reddy; Janganati, Venumadhav; Parkin, Sean; Varughese, Kottayil I.; Crooks, Peter A.; Acta Crystallographica Section E 69 (2013) o1709–o1710; doi:10.1107/S1600536813028730

data_2238792
_publ_section_title
;
 (<i>E</i>)-13-(4-Aminophenyl)parthenolide
;
_journal_coeditor_code           SU2647
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1709
_journal_page_last               o1710
_journal_paper_doi               10.1107/S1600536813028730
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H25 N O3'
_chemical_formula_moiety         'C21 H25 N O3'
_chemical_formula_sum            'C21 H25 N O3'
_chemical_formula_weight         339.42
_chemical_melting_point_gt       512
_chemical_melting_point_lt       514
_chemical_name_common
;
(<i>E</i>)-13-(4-Aminophenyl)parthenolide
;
_chemical_name_systematic
(3a<i>S</i>,9a<i>R</i>,10a<i>R</i>,10b<i>S</i>,<i>E</i>)-3-[(<i>E</i>)-4-(4-Aminobenzylidene)-6,9a-dimethyl-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-2(3<i>H</i>)-one
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.56190(10)
_cell_length_b                   11.8846(2)
_cell_length_c                   17.7457(3)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.98
_cell_measurement_theta_min      5.17
_cell_volume                     1805.71(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2006)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25400
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         5.737
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.135
_refine_ls_abs_structure_details
;
Flack parameter determined using 1383 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0401P)^2^+0.3030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                3267
_reflns_number_total             3296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2647.cif
_cod_data_source_block           I
_cod_database_code               2238792
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              86633
_shelx_hkl_file                  {525abdbc-c321-4935-be6c-4d5a2b48da7a}
_shelx_res_checksum              75815
_shelxl_version_number           .2013