Cannabidiol revisited
Mayr, Tobias; Grassl, Tobias; Korber, Nikolaus; Christoffel, Volker; Bodensteiner, Michael; IUCrData 2 (2017) x170276–; doi:10.1107/S2414314617002760

data_1545377
_publ_section_title
;
 Cannabidiol revisited
;
_journal_coeditor_code           SU4129
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170276
_journal_paper_doi               10.1107/S2414314617002760
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C21 H30 O2'
_chemical_formula_moiety         'C21 H30 O2'
_chemical_formula_sum            'C21 H30 O2'
_chemical_formula_weight         314.45
_chemical_melting_point_gt       339
_chemical_melting_point_lt       340
_chemical_name_common            Cannabidiol
_chemical_name_systematic
2-[(1<i>R</i>,6<i>R</i>)-3-Methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl]-5-pentylbenzene-1,3-diol
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.43950(10)
_cell_length_b                   10.87390(10)
_cell_length_c                   16.7853(2)
_cell_measurement_reflns_used    54306
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.7560
_cell_measurement_theta_min      3.5940
_cell_volume                     1896.83(3)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent GV1000, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85198
_diffrn_reflns_theta_full        74.500
_diffrn_reflns_theta_max         75.273
_diffrn_reflns_theta_min         2.388
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.126
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4335 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013
;
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0493P)^2^+0.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                9859
_reflns_number_total             10203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4129sup1.cif
_cod_data_source_block           I
_cod_database_code               1545377
_cod_database_fobs_code          1545377
_shelx_hkl_checksum              24986
_shelx_res_checksum              83494