(<i>E</i>)-Methyl 2-[(2<i>S</i>,3<i>S</i>,12b<i>R</i>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-<i>a</i>]quinolizin-2-yl]-3-methoxyacrylate ethanol solvate
Carvalho, Paulo; Furr, III, Edward B.; McCurdy, Christopher; Acta Crystallographica Section E 65 (2009) o1441–o1442; doi:10.1107/S1600536809017309

data_2221951
_publ_section_title
;(<i>E</i>)-Methyl
 2-[(2<i>S</i>,3<i>S</i>,12b<i>R</i>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-<i>a</i>]quinolizin-2-yl]-3-methoxyacrylate
 ethanol solvate
;
_journal_coeditor_code           BX2206
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1441
_journal_page_last               o1442
_journal_paper_doi               10.1107/S1600536809017309
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C23 H30 N2 O4 , C2 H6 O'
_chemical_formula_sum            'C25 H36 N2 O5'
_chemical_formula_weight         444.56
_chemical_name_common            Mitragynine
_chemical_name_systematic
;(<i>E</i>)-methyl
2-[(2<i>S</i>,3<i>S</i>,12b<i>R</i>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-\
octahydroindolo[2,3-<i>a</i>]quinolizin-2-yl]-3-methoxyacrylate ethanol
solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.60450(10)
_cell_length_b                   11.7534(2)
_cell_length_c                   26.5735(4)
_cell_measurement_reflns_used    3152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.55
_cell_measurement_theta_min      3.33
_cell_volume                     2375.11(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34365
_diffrn_reflns_theta_full        66.39
_diffrn_reflns_theta_max         66.39
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details 'Flack (1983), 1758 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0469P)^2^+0.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3649
_reflns_number_total             4158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2206.cif
_cod_data_source_block           I
_cod_database_code               2221951
_cod_database_fobs_code          2221951