(<i>R</i>)-[1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl][2-(thiophen-2-yl)ethyl]ammonium (+)-camphor-10-sulfonate acetone monosolvate
Liang, Yan-Shu; Mu, Shuai; Liu, Ying; Liu, Deng-Ke; Acta Crystallographica Section E 66 (2010) o3117–; doi:10.1107/S160053681004523X

data_2228210
_publ_section_title
;
 (<i>R</i>)-[1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl][2-(thiophen-2-yl)ethyl]ammonium
 (+)-camphor-10-sulfonate acetone monosolvate
;
_journal_coeditor_code           BH2318
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3117
_journal_paper_doi               10.1107/S160053681004523X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H17 Cl N O2 S +, C10 H15 O4 S -, C3 H6 O'
_chemical_formula_moiety         'C15 H17 Cl N O2 S +, C10 H15 O4 S -, C3 H6 O'
_chemical_formula_sum            'C28 H38 Cl N O7 S2'
_chemical_formula_weight         600.16
_chemical_melting_point          368
_chemical_name_common
;
(<i>R</i>)-[1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl][2-(thiophen-2-
yl)ethyl]ammonium
(+)-[7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
acetone monosolvate
;
_chemical_name_systematic
;
(<i>R</i>)-[1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl][2-(thiophen-2-
yl)ethyl]ammonium (+)-camphor-10-sulfonate acetone monosolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.101(3)
_cell_length_b                   14.209(4)
_cell_length_c                   18.325(5)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.21
_cell_volume                     3150.9(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART-CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18154
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.184
_refine_ls_abs_structure_details 'Flack (1983), 2828 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4010
_reflns_number_total             6435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2318.cif
_cod_data_source_block           I
_cod_original_cell_volume        3150.7(14)
_cod_database_code               2228210
_cod_database_fobs_code          2228210