Securinine, an Alkaloid from Fluggea virosa
Luger, Peter; Weber, Manuela; Dung, Nguyen Xuan; Ky, Pham Thanh; Long, Phan Ke; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 127–129; doi:10.1107/S0108270194007857

data_2003181
_publ_section_title
;
 Securinine, an Alkaloid from Fluggea virosa
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              127
_journal_page_last               129
_journal_paper_doi               10.1107/S0108270194007857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H15 N1 O2'
_chemical_formula_sum            'C13 H15 N O2'
_chemical_formula_weight         217.27
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   16.492(4)
_cell_length_b                   9.483(3)
_cell_length_c                   7.025(2)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     1098.7(5)
_diffrn_measurement_device       'STOE four-circle MicroVAX-controlled'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1081
_diffrn_reflns_theta_max         63.99
_diffrn_standards_decay_%        statistical
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .259
_refine_diff_density_min         -.264
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       925(42)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.604
_refine_ls_goodness_of_fit_obs   1.717
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     206
_refine_ls_number_reflns         816
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.722
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .029
_refine_ls_wR_factor_obs         .026
_reflns_number_observed          816
_reflns_number_total             1081
_reflns_observed_criterion       F~o~>2\s(F~o~)
_cod_original_formula_sum        'C13 H15 N1 O2'
_cod_database_code               2003181