7β-Hydroxyartemisinin
Carvalho, Paulo B.; Liu, Bo; Wu, Yunshan; Williamson, John S.; Avery, Mitchell A.; Acta Crystallographica Section E 64 (2008) o395–o396; doi:10.1107/S1600536808000251

data_2217518
_publ_section_title
;
 7\b-Hydroxyartemisinin
;
_journal_coeditor_code           HB2682
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o395
_journal_page_last               o396
_journal_paper_doi               10.1107/S1600536808000251
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H22 O6'
_chemical_formula_moiety         'C15 H22 O6'
_chemical_formula_sum            'C15 H22 O6'
_chemical_formula_weight         298.33
_chemical_name_common            7-hydroxyartemisinin
_chemical_name_systematic
;
(3R,6R,7S,8aR,9R,12aR)-7-hydroxy-3,6,9-trimethyloctahydro-3,12-
epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-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   geom
_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            4
_cell_length_a                   6.3047(2)
_cell_length_b                   9.1266(2)
_cell_length_c                   24.5309(6)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.96
_cell_measurement_theta_min      3.60
_cell_volume                     1411.52(6)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12572
_diffrn_reflns_theta_full        66.51
_diffrn_reflns_theta_max         66.51
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.162
_refine_ls_abs_structure_details 'Flack (1983), 990 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2456
_reflns_number_total             2464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2682.cif
_cod_data_source_block           I
_cod_database_code               2217518
_cod_database_fobs_code          2217518