Molecular Structure and Absolute Configuration of 1-Benzyl-(+)-2- methylazetidine Hydrobromide
Kobayashi, Kimiko; Sassa, Masashi; Yajima, Keiji; Tsuboyama, Sei; Enomoto, Kouichiro; Miyamae, Hiroshi; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x53–x54; doi:10.2116/analscix.19.x53

data_1100676
_publ_section_title
;
 Molecular Structure and Absolute Configuration of
 1-Benzyl-(+)-2- methylazetidine Hydrobromide
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x53
_journal_page_last               x54
_journal_paper_doi               10.2116/analscix.19.x53
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C11 H16 N,Br '
_chemical_formula_sum            'C11 H16 Br N'
_chemical_formula_weight         242.16
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.665(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1468(5)
_cell_length_b                   10.7412(5)
_cell_length_c                   9.0572(6)
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.0
_cell_volume                     581.07(7)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5758
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
     Higashi, T. (1995). Program for Absorption Correction.
     Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method    'floating method with CCl4-benzene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.74
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  221 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    riding-model
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1930
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
2.3284    -0.1647    1.8562
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1930
_reflns_number_total             2790
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H16 Br N '
_cod_database_code               1100676
_refine_ls_inverse_abs_structure_flack 0.93(2)