Synthesis of novel functionalized cispentacins through C–C oxidative cleavage of diendo-norbornene β-amino acid
Cherepanova, Maria; Kiss, Loránd; Sillanpää, Reijo; Fülöp, Ferenc; RSC Advances 3 (2013) 9757–; doi:10.1039/c3ra41963k

data_7239097
_publ_section_title
;
 Synthesis of novel functionalized cispentacins through C--C oxidative
 cleavage of diendo-norbornene \b-amino acid
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              9757
_journal_paper_doi               10.1039/c3ra41963k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C23 H27 N O7'
_chemical_formula_sum            'C23 H27 N O7'
_chemical_formula_weight         429.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-01-08T15:48:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                115.706(14)
_cell_angle_beta                 94.335(11)
_cell_angle_gamma                113.346(13)
_cell_formula_units_Z            2
_cell_length_a                   10.5092(14)
_cell_length_b                   11.2202(16)
_cell_length_c                   11.4916(16)
_cell_measurement_reflns_used    11520
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.9892
_cell_measurement_theta_min      4.4769
_cell_volume                     1069.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0138423
_diffrn_orient_matrix_UB_12      -0.144726
_diffrn_orient_matrix_UB_13      -0.051554
_diffrn_orient_matrix_UB_21      -0.1438259
_diffrn_orient_matrix_UB_22      -0.0766611
_diffrn_orient_matrix_UB_23      0.0259228
_diffrn_orient_matrix_UB_31      -0.0844367
_diffrn_orient_matrix_UB_32      -0.056711
_diffrn_orient_matrix_UB_33      -0.1450592
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18491
_diffrn_reflns_theta_full        69.96
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3684
_reflns_number_total             4065
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra41963k.txt
_cod_data_source_block           mc-1762b
_cod_original_cell_volume        1069.6(3)
_cod_database_code               7239097