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_4510269
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.472(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7937(3)
_cell_length_b                   15.2747(5)
_cell_length_c                   31.0802(10)
_cell_measurement_reflns_used    3168
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.64
_cell_volume                     4598.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.2099
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22751
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.723
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9026
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.723
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                2993
_reflns_number_total             9026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg500155p_si_002.cif
_cod_data_source_block           form3
_cod_depositor_comments
'Adding full bibliography for 4510267--4510269.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510269