(1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis
Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Machado, Angelo H. L.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 74 (2018) 414–418; doi:10.1107/S2056989018003092

data_2242403
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl
 2-(4-methoxyphenyl)-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate: crystal
 structure and Hirshfeld analysis
;
_journal_coeditor_code           HB7734
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              414
_journal_page_last               418
_journal_paper_doi               10.1107/S2056989018003092
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C28 H34 N2 O5'
_chemical_formula_moiety         'C28 H34 N2 O5'
_chemical_formula_sum            'C28 H34 N2 O5'
_chemical_formula_weight         478.57
_chemical_name_systematic
'(1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3142(10)
_cell_length_b                   6.1114(8)
_cell_length_c                   20.844(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.17
_cell_measurement_theta_min      11.81
_cell_volume                     1312.3(3)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1989)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1989)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
MarvinSketch (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4246
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.981
_diffrn_reflns_theta_min         2.249
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(CAD-4 EXPRESS; Enraf--Nonius, 1989)
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       irregular
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1.1(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                2310
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7734sup1.cif
_cod_data_source_block           I
_cod_database_code               2242403
_cod_database_fobs_code          2242403
_shelx_hkl_checksum              59673
_shelx_res_checksum              24208
_shelxl_version_number           2014/6