Crystal structure of erioflorin isolated from <i>Podanthus mitiqui</i> (L.)
Paz, Cristian; Ortiz, Leandro; Schilde, Uwe; Acta Crystallographica Section E 73 (2017) 334–337; doi:10.1107/S2056989017001700

data_2242217
_publ_section_title
;
 Crystal structure of erioflorin isolated from <i>Podanthus mitiqui</i>
 (L.)
;
_journal_coeditor_code           ZL2693
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              334
_journal_page_last               337
_journal_paper_doi               10.1107/S2056989017001700
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C19 H24 O6'
_chemical_formula_moiety         'C19 H24 O6'
_chemical_formula_sum            'C19 H24 O6'
_chemical_formula_weight         348.38
_chemical_melting_point_gt       498
_chemical_melting_point_lt       499
_chemical_name_common            erioflorin
_chemical_name_systematic
'(1a<i>R</i>,3<i>S</i>,4<i>Z</i>,5a<i>R</i>,8a<i>R</i>,9<i>R</i>,10a<i>R</i>)-1a,2,3,5a,7,8,8a,9,10,10a-Decahydro-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxooxireno[5,6]cyclodeca[1,2-<i>b</i>]furan-9-yl methacrylate'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4709(3)
_cell_length_b                   9.8287(3)
_cell_length_c                   22.4299(6)
_cell_measurement_reflns_used    28996
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      1.81
_cell_volume                     1867.47(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg, 2016)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24317
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         1.816
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0482P)^2^+0.5108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2968
_reflns_number_total             3307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2693sup1.cif
_cod_data_source_block           I
_cod_database_code               2242217
_cod_database_fobs_code          2242217
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              90657
_shelx_res_checksum              22798