Synthesis of C-3' Methyl Taxotere (Docetaxel)
Christophe Lucatelli; Florian Viton; Yves Gimbert; Andrew E. Greene; Journal of Organic Chemistry 67 (2002) 9468–9470; doi:10.1021/jo026460n

data_4022277
_publ_section_title
;
 Synthesis of C-3' Methyl Taxotere (Docetaxel)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9468
_journal_page_last               9470
_journal_paper_doi               10.1021/jo026460n
_journal_volume                  67
_journal_year                    2002
_chemical_formula_moiety         'C19 H21 N O3 '
_chemical_formula_sum            'C19 H21 N O3'
_chemical_formula_weight         311.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2002-09-10
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 96.4(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2889(7)
_cell_length_b                   7.5705(6)
_cell_length_c                   15.566(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     853.6(5)
_computing_cell_refinement       'Enraf Nonius Kappa CCD'
_computing_data_collection       'Enraf Nonius Kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.09683
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10043
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             332.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.903
_refine_ls_goodness_of_fit_ref   1.903
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0049
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0664
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                2805
_reflns_number_total             4544
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            jo026460n_s1.cif
_cod_data_source_block           GIMBERTUN
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C19 H21 N O3 '
_cod_database_code               4022277