Limonin isolated from the seeds of <i>Citrus limetta</i> (Indian sweet lemon)
Bauri, A. K.; Foro, Sabine; Nhu, Quynh Nguyen Do; IUCrData 1 (2016) x160172–; doi:10.1107/S2414314616001723

data_1542505
_publ_section_title
;
 Limonin isolated from the seeds of <i>Citrus limetta</i> (Indian sweet
 lemon)
;
_journal_coeditor_code           SU5274
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160172
_journal_paper_doi               10.1107/S2414314616001723
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C26 H30 O8'
_chemical_formula_moiety         'C26 H30 O8'
_chemical_formula_sum            'C26 H30 O8'
_chemical_formula_weight         470.50
_chemical_melting_point          320
_chemical_name_common            Limonin
_chemical_name_systematic
(4a<i>S</i>,14b<i>R</i>)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1<i>H</i>,3<i>H</i>-oxireno[2,3-<i>d</i>]pyrano[4',3':3,3a]isobenzofuro[5,4-<i>f</i>]isochromene-3,8,10(6<i>H</i>,9a<i>H</i>)-trione
_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                   8.8770(10)
_cell_length_b                   14.533(2)
_cell_length_c                   17.748(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      5.56
_cell_volume                     2289.7(5)
_computing_cell_refinement
;
<i>CAD-4-PC Software</i> (Enraf--Nonius, 1996)
;
_computing_data_collection
;
<i>CAD-4-PC Software</i> (Enraf--Nonius, 1996)
;
_computing_data_reduction
;
REDU4 (Stoe & Cie, 1987)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5062
_diffrn_reflns_theta_full        66.96
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.138
_refine_ls_abs_structure_details
;
Flack (1983); 1742 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0611P)^2^+0.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3659
_reflns_number_total             4081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5274sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542505.cif.'
_cod_database_code               1542505
_cod_database_fobs_code          1542505