Catalytic enantioselective epoxidation of nitroalkenes.
Vidal-Albalat, A; Swiderek, K.; Izquierdo, J.; Rodríguez, S; Moliner, V.; González, F V; Chemical communications (Cambridge, England) 52 (2016) 10060–10063; doi:10.1039/c6cc03539f

data_7124675
_publ_section_title
;
 Catalytic enantioselective epoxidation of nitroalkenes.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10060
_journal_page_last               10063
_journal_paper_doi               10.1039/c6cc03539f
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C9 H9 N O3'
_chemical_formula_sum            'C9 H9 N O3'
_chemical_formula_weight         179.18
_chemical_name_systematic        2-methyl-2-nitro-3-phenyloxirane
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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2016-02-22 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_measurement_theta_max      70.1890
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_detector_area_resol_mean 10.4051
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_diffrn_measured_fraction_theta_max 0.9891
_diffrn_measurement_details
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  1 omega  -49.00   41.00   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932   37.0000    0.0000 150

  2 omega  -70.00   41.00   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932   57.0000   60.0000 185

  3 omega   57.00  129.00   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       37.2932  178.0000 -120.0000 120

  4 omega   57.00  129.00   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       37.2932  178.0000  -30.0000 120

  5 omega   26.00   89.60   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000  -60.0000 106

  6 omega   28.00   97.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -45.0000    0.0000 115

  7 omega  100.00  178.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  111.0000   90.0000 130

  8 omega   57.00  150.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  178.0000   90.0000 155

  9 omega   26.00   89.60   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000  120.0000 106

 10 omega   28.00   97.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -45.0000   30.0000 115

 11 omega   28.00   97.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -45.0000   60.0000 115

 12 omega   26.00   89.60   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000 -150.0000 106

 13 omega -115.00   -5.80   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932  -57.0000 -150.0000 182

 14 omega -115.00   -5.80   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932  -57.0000   90.0000 182

 15 omega -115.00   -5.80   0.6000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932  -57.0000  -30.0000 182

 16 omega   69.00  177.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   30.0000  120.0000 180

 17 omega   69.00  177.00   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   30.0000   30.0000 180

 18 omega   20.00  108.20   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -94.0000 -180.0000 147

 19 omega   71.00  165.20   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   77.0000  150.0000 157

 20 omega   26.00  177.20   0.6000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   15.0000  -60.0000 252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.2754449000
_diffrn_orient_matrix_UB_12      0.0415690000
_diffrn_orient_matrix_UB_13      0.0079828000
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_diffrn_orient_matrix_UB_22      -0.0757808000
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_diffrn_orient_matrix_UB_31      -0.0427629000
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_number            7633
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_diffrn_reflns_theta_max         71.82
_diffrn_reflns_theta_min         4.27
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.859
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_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.3445
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.1307
_exptl_crystal_size_min          0.0815
_refine_diff_density_max         0.1688
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'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_d_res_high            0.8114
_refine_ls_d_res_low             10.3499
_refine_ls_goodness_of_fit_ref   1.0944
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_refine_ls_number_constraints    16
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1720
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_refine_ls_restrained_S_all      1.0944
_refine_ls_R_factor_all          0.0465
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           str1708
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_cod_database_code               7124675
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C2(H2), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c)
;
_olex2_submission_original_sample_id Str1708
_olex2_submission_special_instructions 'No special instructions were received'