Diastereoselective Pd(II)-Catalyzed sp<sup>3</sup> C-H Arylation Followed by Ring Opening of Cyclopropanecarboxamides: Construction of anti β-Acyloxy Carboxamide Derivatives.
Gopalakrishnan, Bojan; Mohan, Sruthi; Parella, Ramarao; Babu, Srinivasarao Arulananda; The Journal of organic chemistry 81 (2016) 8988–9005; doi:10.1021/acs.joc.6b01635

data_4037163
_publ_section_title
;
 Diastereoselective Pd(II)-Catalyzed sp<sup>3</sup> C-H Arylation Followed
 by Ring Opening of Cyclopropanecarboxamides: Construction of anti
 \b-Acyloxy Carboxamide Derivatives.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8988
_journal_page_last               9005
_journal_paper_doi               10.1021/acs.joc.6b01635
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C33 H31 N2 O3 S, C'
_chemical_formula_sum            'C34 H31 N2 O3 S'
_chemical_formula_weight         547.70
_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_Int_Tables_number      2
_audit_creation_date             2016-04-12
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_length_c                   14.889(3)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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_computing_data_collection
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_detector                 CCD
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_diffrn_measured_fraction_theta_max 0.9889
_diffrn_measurement_details
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8600
	          2theta: 29.8900
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_diffrn_measurement_device
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XtaLABmini: Fixed Chi 2 circle
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_diffrn_measurement_device_type
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Rigaku Mercury375R (2x2 bin mode)
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15081
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.2952
_exptl_crystal_description       Prism
_exptl_crystal_F_000             578.4971
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.1118
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_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             6.7274
_refine_ls_goodness_of_fit_ref   1.5759
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_refine_ls_R_factor_all          0.1596
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_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.0
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_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3293
_reflns_number_total             6427
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jo6b01635_si_005.cif
_cod_data_source_block           gk-1187b2_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4037163
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00B(H00c), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C004(H00a,H00b)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00S(H00S), C00P(H00P), C00J(H00J), C00E(H00E), C00L(H00L),
 C00K(H00K), C00C(H00d), C00R(H00R), C00Y(H00Y), C010(H010), C00X(H00X),
 C013(H013), C012(H012), N005(H005), C00W(H00W), C00Z(H00Z)
2.d Idealised Me refined as rotating group:
 C00U(H00f,H00g,H00h), C00V(H00m,H00o,H00q), C011(H01a,H01b,H01c)
;
_olex2_submission_special_instructions 'No special instructions were received'