Salvinorin B methoxymethyl ether
Munro, Thomas A.; Ho, Douglas M.; Cohen, Bruce M.; Acta Crystallographica Section E 68 (2012) o3225–o3226; doi:10.1107/S1600536812043449

data_2236573
_publ_section_title
;
 Salvinorin B methoxymethyl ether
;
_journal_coeditor_code           QM2086
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3225
_journal_page_last               o3226
_journal_paper_doi               10.1107/S1600536812043449
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H30 O8'
_chemical_formula_moiety         'C23 H30 O8'
_chemical_formula_structural     'C23 H30 O8'
_chemical_formula_sum            'C23 H30 O8'
_chemical_formula_weight         434.47
_chemical_melting_point_gt       438
_chemical_melting_point_lt       440
_chemical_name_common            'Salvinorin B methoxymethyl ether'
_chemical_name_systematic
;
Methyl
(2<i>S</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)-
2-(3-furyl)-9-methoxymethoxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-
octahydro-1<i>H</i>-benzo[<i>f</i>]isochromene-7-carboxylate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.8848(7)
_cell_length_b                   6.2415(2)
_cell_length_c                   12.8212(3)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.02
_cell_volume                     2129.90(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and <i>PyMOL</i> (DeLano, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans, 2580 0.5\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27784
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                5296
_reflns_number_total             6195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2236573
_cod_database_fobs_code          2236573