Towards understanding P-gp resistance: a case study of the antitumour drug cabazitaxel
Baisch, U.; Vella-Zarb, L.; CrystEngComm 16 (2014) 10161–; doi:10.1039/C4CE01279H

data_7217310
_publ_section_title
;
 Towards understanding P-gp resistance: a case study of the antitumour
 drug cabazitaxel
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10161
_journal_paper_doi               10.1039/C4CE01279H
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H57 N O14, C3 H6 O'
_chemical_formula_sum            'C48 H63 N O15'
_chemical_formula_weight         893.99
_chemical_name_systematic        'Cabazitaxel Acetone Solvate'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2014-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.725(2)
_cell_length_b                   17.328(3)
_cell_length_c                   12.449(2)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.87
_cell_volume                     2369.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20833
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.659
_diffrn_reflns_theta_min         2.040
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8017.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 4063 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9446
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0437P)^2^+0.3752P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                9022
_reflns_number_total             9446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01279h2.cif
_cod_data_source_block           940086_Acet
_cod_depositor_comments
'Adding full bibliography for 7217306--7217310.cif.'
_cod_original_cell_volume        2369.9(7)
_cod_database_code               7217310
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H22(0.03) H46(0.047) H54(0.03) H2(0.019) H3(0.019) H5(0.024)
 H6A(0.024) H6B(0.024) H7(0.022) H10(0.024) H13(0.023) H14A(0.022) H14B(0.022)
 H16A(0.033) H16B(0.033) H16C(0.033) H17A(0.037) H17B(0.037) H17C(0.037)
 H18A(0.041) H18B(0.041) H18C(0.041) H19A(0.032) H19B(0.032) H19C(0.032)
 H20A(0.026) H20B(0.026) H29(0.03) H30(0.038) H31(0.04) H32(0.038) H33(0.031)
 H37A(0.038) H37B(0.038) H37C(0.038) H45(0.031) H47(0.029) H49(0.041) H50(0.05)
 H51(0.045) H52(0.04) H53(0.034) H59A(0.12) H59B(0.12) H59C(0.12) H60A(0.105)
 H60B(0.105) H60C(0.105) H61A(0.103) H61B(0.103) H61C(0.103) H23A(0.053)
 H23B(0.053) H23C(0.053) H38A(0.05) H38B(0.05) H38C(0.05) H10A(0.113)
 H10B(0.113) H10C(0.113) H10D(0.075) H10E(0.075) H10F(0.075) H1BA(0.277)
 H1BB(0.277) H1BC(0.277) H1CA(0.277) H1CB(0.277) H1CC(0.277)
 Fixed X: H22(0.4723) H46(0.3635) H54(0.6346) H2(0.4867) H3(0.4641) H5(0.6727)
 H6A(0.5006) H6B(0.5021) H7(0.3773) H10(0.2064) H13(0.3577) H14A(0.5662)
 H14B(0.5348) H16A(0.3083) H16B(0.2842) H16C(0.1786) H17A(0.166) H17B(0.2782)
 H17C(0.2844) H18A(0.2074) H18B(0.2601) H18C(0.3469) H19A(0.3778) H19B(0.518)
 H19C(0.4365) H20A(0.6744) H20B(0.7895) H29(0.865) H30(1.0593) H31(1.1253)
 H32(0.9991) H33(0.8056) H37A(0.8188) H37B(0.7091) H37C(0.7332) H45(0.4627)
 H47(0.6543) H49(0.6018) H50(0.687) H51(0.8157) H52(0.8632) H53(0.7772)
 H59A(0.6885) H59B(0.7949) H59C(0.8279) H60A(0.9485) H60B(0.9202) H60C(0.885)
 H61A(0.675) H61B(0.6871) H61C(0.5919) H23A(0.2096) H23B(0.2953) H23C(0.1631)
 H38A(-0.0811) H38B(0.0092) H38C(0.0224) H10A(0.0524) H10B(0.0252) H10C(-
 0.0642) H10D(0.1362) H10E(-0.0025) H10F(0.1031) H1BA(0.0555) H1BB(-0.0562)
 H1BC(0.0787) H1CA(0.0088) H1CB(0.0301) H1CC(0.1373)
 Fixed Y: H22(0.0239) H46(0.368) H54(0.3002) H2(0.1263) H3(0.2721) H5(0.3979)
 H6A(0.4447) H6B(0.3821) H7(0.3714) H10(0.308) H13(0.1901) H14A(0.2098)
 H14B(0.1381) H16A(0.1013) H16B(0.0284) H16C(0.0904) H17A(0.0913) H17B(0.0324)
 H17C(0.1101) H18A(0.3549) H18B(0.3503) H18C(0.3759) H19A(0.242) H19B(0.2439)
 H19C(0.1696) H20A(0.1978) H20B(0.2411) H29(-0.01) H30(-0.035) H31(0.0286)
 H32(0.1177) H33(0.1435) H37A(0.3809) H37B(0.4172) H37C(0.3261) H45(0.4167)
 H47(0.3562) H49(0.5113) H50(0.6256) H51(0.6246) H52(0.5079) H53(0.3931)
 H59A(0.0726) H59B(0.0156) H59C(0.0971) H60A(0.136) H60B(0.0519) H60C(0.1269)
 H61A(0.0918) H61B(0.0138) H61C(0.0788) H23A(0.4429) H23B(0.4819) H23C(0.4509)
 H38A(0.2566) H38B(0.3274) H38C(0.2772) H10A(0.3363) H10B(0.2544) H10C(0.3257)
 H10D(0.3026) H10E(0.2864) H10F(0.2308) H1BA(0.2947) H1BB(0.3527) H1BC(0.3858)
 H1CA(0.2726) H1CB(0.2305) H1CC(0.2799)
 Fixed Z: H22(-0.0365) H46(-0.5747) H54(-0.5226) H2(0.1002) H3(-0.0032)
 H5(0.2027) H6A(0.2057) H6B(0.3005) H7(0.0589) H10(-0.0727) H13(-0.3178) H14A(-
 0.1163) H14B(-0.2025) H16A(0.044) H16B(-0.0399) H16C(-0.0552) H17A(-0.2596)
 H17B(-0.2234) H17C(-0.2907) H18A(-0.2114) H18B(-0.3137) H18C(-0.1883)
 H19A(0.2898) H19B(0.301) H19C(0.2484) H20A(0.2682) H20B(0.2498) H29(0.2575)
 H30(0.2519) H31(0.1195) H32(-0.0077) H33(-0.003) H37A(-0.0194) H37B(-0.1234)
 H37C(-0.1185) H45(-0.3874) H47(-0.3082) H49(-0.3298) H50(-0.365) H51(-0.4712)
 H52(-0.5383) H53(-0.5049) H59A(-0.5912) H59B(-0.5183) H59C(-0.5603) H60A(-
 0.3543) H60B(-0.3169) H60C(-0.2602) H61A(-0.3123) H61B(-0.3764) H61C(-0.4437)
 H23A(0.041) H23B(0.1579) H23C(0.147) H38A(-0.1142) H38B(-0.106) H38C(0.0057)
 H10A(-0.4625) H10B(-0.5258) H10C(-0.5764) H10D(-0.7501) H10E(-0.7635) H10F(-
 0.6857) H1BA(-0.5371) H1BB(-0.5566) H1BC(-0.5274) H1CA(-0.8098) H1CB(-0.6899)
 H1CC(-0.7078)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'