Isolation and characterization of tambjamine MYP1, a macrocyclic tambjamine analogue from marine bacterium <i>Pseudoalteromonas citrea</i>.
Picott, Katherine J.; Deichert, Julie A.; deKemp, Ella M; Schatte, Gabriele; Sauriol, Françoise; Ross, Avena C.; MedChemComm 10 (2019) 478–483; doi:10.1039/c9md00061e

data_7123070
_publ_section_title
;
 Isolation and characterization of tambjamine MYP1, a macrocyclic
 tambjamine analogue from marine bacterium <i>Pseudoalteromonas
 citrea</i>.
;
_journal_issue                   3
_journal_name_full               MedChemComm
_journal_page_first              478
_journal_page_last               483
_journal_paper_doi               10.1039/c9md00061e
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C22 H32 N3 O, C H O2, C H2 O2'
_chemical_formula_sum            'C24 H35 N3 O5'
_chemical_formula_weight         445.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-2017/1 template'
_audit_update_record
;
2019-01-23 deposited with the CCDC.    2019-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.5571(16)
_cell_angle_beta                 95.2218(16)
_cell_angle_gamma                101.2158(17)
_cell_formula_units_Z            2
_cell_length_a                   9.8155(5)
_cell_length_b                   11.1719(5)
_cell_length_c                   11.1821(5)
_cell_measurement_reflns_used    5877
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.53
_cell_volume                     1196.53(10)
_computing_cell_refinement
;Saint V8.38A and SADABS V2016/2 (Apex3 v2018.1-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_collection       'APEX3 software package v2017.3-0 (Bruker AXS)'
_computing_data_reduction
;Saint V8.38A and SADABS V2016/2 (Apex3 v2018.1-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_molecular_graphics    'XP (SHELXTL-NT v6.14, Bruker AXS)'
_computing_structure_refinement
; SHELXL-2017/1 (Sheldrick, 2017).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_structure_solution
; SHELXT-2014/5 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector
'Bruker AXS PHOTON II Charge-Integrating Pixel Array Detector (CPAD)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Duo'
_diffrn_measurement_method       'shutterless rotation images,\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       -13
_diffrn_reflns_number            38405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'high brilliance Incoatec I\ms microfocus tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0723P)^2^+1.2456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3437
_reflns_number_total             4891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9md00061e2.cif
_cod_data_source_block           mo_arKP_TB1b_14Jun2018_0m_a
_cod_depositor_comments          'Adding full bibliography for 7123070.cif.'
_cod_database_code               7123070
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              91551