A structural spectroscopic study of dissociative anaesthetic methoxphenidine
Jurásek, Bronislav; Fagan, Patrik; Dolenský, Bohumil; Paškanová, Natalie; Dobšíková, Kristýna; Raich, Ivan; Jurok, Radek; Setnička, Vladimír; Kohout, Michal; Čejka, Jan; Kuchař, Martin; New Journal of Chemistry 47 (2023) 4543–4551; doi:10.1039/D2NJ06126K

data_7062233
_publ_section_title
;
 A structural spectroscopic study of dissociative anaesthetic
 methoxphenidine
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4543
_journal_page_last               4551
_journal_paper_doi               10.1039/D2NJ06126K
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H26 Cl1 N1 O1'
_chemical_formula_sum            'C20 H26 Cl N O'
_chemical_formula_weight         331.88
_chemical_name_common
'1-((R)-1-(2-methoxyphenyl)-2-phenylethyl)piperidine, monohydrochloride; R-MXP; methoxyphenidine hydrochloride; methoxphenidinium chloride'
_chemical_name_systematic        'methoxphenidine hydrochloride, R-enantiomer'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3989(4)
_cell_length_b                   10.3835(4)
_cell_length_c                   37.4316(15)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    180
_cell_measurement_theta_max      74.30
_cell_measurement_theta_min      2.36
_cell_volume                     3653.1(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42650
_diffrn_reflns_theta_full        68.216
_diffrn_reflns_theta_max         68.216
_diffrn_reflns_theta_min         2.361
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 2428 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   -0.008(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0010727
_refine_ls_shift/su_mean         0.0000685
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 1.02P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0894
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0894
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              44
_reflns_limit_l_min              0
_reflns_number_gt                6277
_reflns_number_total             6649
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.89
_oxford_diffrn_Wilson_scale      28.63
_oxford_refine_ls_scale          0.16755(7)
_cod_data_source_file            d2nj06126k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062233.cif.
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H26 Cl1 N1 O1'
_cod_database_code               7062233
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0355
_reflns_number_all               6648
_oxford_hooft_y                  -0.001(3)
_oxford_bijvoet_difference       -0.008(3)
_oxford_refined_flack_x          -0.012(10)