Monosuccinate ester of melampomagnolide B
Janganati, Venumadhav; Penthala, Narsimha Reddy; Madadi, Nikhil Reddy; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 70 (2014) o372–o373; doi:10.1107/S1600536814002815

data_2239391
_publ_section_title
;
 Monosuccinate ester of melampomagnolide B
;
_journal_coeditor_code           SJ5379
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o372
_journal_page_last               o373
_journal_paper_doi               10.1107/S1600536814002815
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H24 O7'
_chemical_formula_moiety         'C19 H24 O7'
_chemical_formula_sum            'C19 H24 O7'
_chemical_formula_weight         364.38
_chemical_name_common
;
Melampomagnolide B
;
_chemical_name_systematic
'4-(((1a<i>R</i>,7a<i>S</i>,10a<i>S</i>,10b<i>S</i>,<i>E</i>)-1a-Methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-5-yl)methoxy)-4-oxobutanoic acid'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7866(2)
_cell_length_b                   9.6082(2)
_cell_length_c                   21.0088(5)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      5.46
_cell_volume                     1773.63(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008<i>b</i>) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0327
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21766
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.222
_diffrn_reflns_theta_min         5.457
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       wedge
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.149
_refine_ls_abs_structure_details
;
Flack parameter determined using 1346 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2013 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0321P)^2^+0.4142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                3204
_reflns_number_total             3218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5379sup1.cif
_cod_data_source_block           I
_cod_database_code               2239391
_cod_database_fobs_code          2239391
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.859
_shelx_hkl_checksum              72471
_shelx_hkl_file                  {7dc6eddd-5bb2-4d76-b925-fc12a5ed0a04}
_shelx_res_checksum              56387
_shelxl_version_number           .2013