2-Cyano-2-methylsparteine
Wolska, I.; Borowiak, T.; Acta Crystallographica Section C 51 (1995) 1158–1160; doi:10.1107/S0108270194013740

data_2003529
_publ_section_title
;
 2-Cyano-2-methylsparteine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1158
_journal_page_last               1160
_journal_paper_doi               10.1107/S0108270194013740
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
crystallized from ethyl alcohol
;
_chemical_formula_moiety         'C17 H27 N3'
_chemical_formula_sum            'C17 H27 N3'
_chemical_formula_weight         273.42
_chemical_name_systematic
;
2-cyano-2-methylsparteine
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.146(1)
_cell_length_b                   8.635(3)
_cell_length_c                   25.500(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.02
_cell_volume                     1573.5(6)
_computing_cell_refinement       'Kuma KM-4 User's Guide (Kuma, 1992)'
_computing_data_collection       'Kuma KM-4 User's Guide (Kuma, 1992)'
_computing_data_reduction        'Kuma KM-4 User's Guide (Kuma, 1992)'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989)
;
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KM-4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1648
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4.78(397)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0615P)^2^ + 0.0640P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1161
_refine_ls_wR_factor_obs         0.0913
_reflns_number_observed          1190
_reflns_number_total             1648
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bk1085.cif
_cod_data_source_block           cmsp
_cod_database_code               2003529