Characterization of the synthetic cannabinoid MDMB-CHMCZCA
Weber, Carina; Pusch, Stefan; Schollmeyer, Dieter; Münster-Müller, Sascha; Pütz, Michael; Opatz, Till; Beilstein Journal of Organic Chemistry 12 (2016) 2808–; doi:10.3762/bjoc.12.279

data_4032074
_publ_section_title
;
 Characterization of the synthetic cannabinoid MDMB-CHMCZCA
;
_journal_name_full               'Beilstein Journal of Organic Chemistry'
_journal_page_first              2808
_journal_paper_doi               10.3762/bjoc.12.279
_journal_volume                  12
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C27 H34 N2 O3'
_chemical_formula_sum            'C27 H34 N2 O3'
_chemical_formula_weight         434.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6166(2)
_cell_length_b                   13.3920(5)
_cell_length_c                   31.5475(11)
_cell_measurement_reflns_used    21059
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      2.80
_cell_volume                     2372.92(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      ' 749 frames, detector distance = 40 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17409
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.193
_diffrn_reflns_theta_min         2.801
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(14)
_refine_ls_extinction_coef       0.0178(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+2.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                3283
_reflns_number_total             4263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1860-5397-12-279-S2.cif
_cod_data_source_block           cz
_cod_database_code               4032074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              84036
_shelx_hkl_checksum              44908