Total Synthesis of Paspaline A and Emindole PB Enabled by Computational Augmentation of a Transform-Guided Retrosynthetic Strategy.
Kim, Daria E.; Zweig, Joshua E.; Newhouse, Timothy R.; Journal of the American Chemical Society 141 (2019) 1479–1483; doi:10.1021/jacs.8b13127

data_4128095
_publ_section_title
;
 Total Synthesis of Paspaline A and Emindole PB Enabled by Computational
 Augmentation of a Transform-Guided Retrosynthetic Strategy.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1479
_journal_page_last               1483
_journal_paper_doi               10.1021/jacs.8b13127
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C28 H39 N O3'
_chemical_formula_sum            'C28 H39 N O3'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 98.628(7)
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_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
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_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'microfocus rotating anode'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_refine_diff_density_min         -0.305
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1049P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           007c-17034
_cod_database_code               4128095
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              55214
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