Synthesis and immunological effects of heroin vaccines.
Li, Fuying; Cheng, Kejun; Antoline, Joshua F. G.; Iyer, Malliga R.; Matyas, Gary R.; Torres, Oscar B.; Jalah, Rashmi; Beck, Zoltan; Alving, Carl R.; Parrish, Damon A.; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.; Organic & biomolecular chemistry 12 (2014) 7211–7232; doi:10.1039/c4ob01053a

data_7153943
_publ_section_title
;
 Synthesis and immunological effects of heroin vaccines.
;
_journal_issue                   37
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7211
_journal_page_last               7232
_journal_paper_doi               10.1039/c4ob01053a
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C18 H23 N O2'
_chemical_formula_sum            'C18 H23 N O2'
_chemical_formula_weight         285.37
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8411(3)
_cell_length_b                   12.9417(6)
_cell_length_c                   16.7006(8)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      67.71
_cell_measurement_theta_min      2.65
_cell_volume                     1478.60(12)
_computing_cell_refinement       'Bruker SMART v5.631 (Bruker, 2001)'
_computing_data_collection       'Bruker SMART v5.631 (Bruker, 2001)'
_computing_data_reduction
;
Bruker SAINT v6.45A (Bruker, 2002), Bruker XPREP v6.14 (Bruker, 2001)
;
_computing_molecular_graphics    'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_publication_material  'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_structure_refinement  'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_structure_solution    'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.742
_diffrn_measurement_device_type  'Bruker Platinum-135 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'helios mirros'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4592
_diffrn_reflns_theta_full        67.85
_diffrn_reflns_theta_max         67.85
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Bruker, 2000c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisim
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                1648
_reflns_number_total             1649
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ob01053a2.cif
_cod_data_source_block           knih86
_cod_depositor_comments
'Adding full bibliography for 7153941--7153944.cif.'
_cod_database_code               7153943