Pentaenolate activation in the organocatalytic allylic alkylation of indene-2-carbaldehydes.
Cieśliński, Adam; Frankowski, Sebastian; Albrecht, Łukasz; Chemical communications (Cambridge, England) 59 (2023) 7655–7658; doi:10.1039/d3cc00900a

data_7131736
_publ_section_title
;
 Pentaenolate activation in the organocatalytic allylic alkylation of
 indene-2-carbaldehydes.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7655
_journal_page_last               7658
_journal_paper_doi               10.1039/d3cc00900a
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H28 O3'
_chemical_formula_sum            'C30 H28 O3'
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_chemical_name_systematic
;
tert-butyl 2-((R)-((R)-2-formyl-3-phenyl-1H-inden-1-yl)(phenyl)methyl)acrylate
;
_space_group_IT_number           1
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_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
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_audit_update_record
;
2022-07-26 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_limit_l_min       -12
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details
;
 Flack x determined using 1845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.0084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'shelxl-2018/3 (sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0219
_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^)+(0.0345P)^2^+0.0913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3905
_reflns_number_total             3917
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           AC157A
_cod_depositor_comments          'Adding full bibliography for 7131736.cif.'
_cod_database_code               7131736
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