Formulation of Liquid Propofol as a Cocrystalline Solid
McKellar, Scott C.; Kennedy, Alan R.; McCloy, Neil C.; McBride, Eileen; Florence, Alastair J.; Crystal Growth & Design 14 (2014) 2422–; doi:10.1021/cg500155p

data_4510267
_publ_section_title
;
 Formulation of Liquid Propofol as a Cocrystalline Solid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2422
_journal_paper_doi               10.1021/cg500155p
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C48 H66 N4 O5'
_chemical_formula_sum            'C48 H66 N4 O5'
_chemical_formula_weight         779.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.971(7)
_cell_angle_beta                 100.174(9)
_cell_angle_gamma                90.326(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8166(15)
_cell_length_b                   15.448(3)
_cell_length_c                   17.313(3)
_cell_measurement_reflns_used    1810
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.47
_cell_measurement_theta_min      2.35
_cell_volume                     2333.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'omega scans'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19557
_diffrn_reflns_theta_full        23.96
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                2999
_reflns_number_total             7201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg500155p_si_002.cif
_cod_data_source_block           form1
_cod_depositor_comments
'Adding full bibliography for 4510267--4510269.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510267