Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol
El Ghallab, Yassine; Derfoufi, Sanae; Ketatni, El Mostafa; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 76 (2020) 461–465; doi:10.1107/S2056989020002601

data_2243300
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-allyl-2-methoxy-6-nitrophenol
;
_journal_coeditor_code           RZ5270
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              461
_journal_page_last               465
_journal_paper_doi               10.1107/S2056989020002601
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C10 H11 N O4'
_chemical_formula_moiety         'C10 H11 N O4'
_chemical_formula_sum            'C10 H11 N O4'
_chemical_formula_weight         209.20
_chemical_name_common
;
2-Methoxy-6-nitro-4-(prop-2-en-1-yl)phenol
;
_chemical_name_systematic
;
4-Allyl-2-methoxy-6-nitrophenol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                116.142(11)
_cell_angle_beta                 93.871(12)
_cell_angle_gamma                96.985(12)
_cell_formula_units_Z            6
_cell_length_a                   8.706(3)
_cell_length_b                   13.753(5)
_cell_length_c                   14.683(5)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      2.662
_cell_volume                     1552.0(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012);
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.662
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       Block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.021(2)
_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, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0592P)^2^+0.4096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                4687
_reflns_number_total             6334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5270sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1552.0(9)
_cod_database_code               2243300
_shelx_hkl_checksum              50802
_shelx_res_checksum              40609
_cod_database_fobs_code 2243300